4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine

C48H58Br2N8O4 — CID 160965846

IUPAC4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine
SMILESCCCN.CCCNC(=O)c1cc(-c2ccccc2)ccn1.CCCNC(=O)c1cc(Br)ccn1.CCCNCc1cc(-c2ccccc2)ccn1.O=C(O)c1cc(Br)ccn1
InChIInChI=1S/C15H16N2O.C15H18N2.C9H11BrN2O.C6H4BrNO2.C3H9N/c1-2-9-17-15(18)14-11-13(8-10-16-14)12-6-4-3-5-7-12;1-2-9-16-12-15-11-14(8-10-17-15)13-6-4-3-5-7-13;1-2-4-12-9(13)8-6-7(10)3-5-11-8;7-4-1-2-8-5(3-4)6(9)10;1-2-3-4/h3-8,10-11H,2,9H2,1H3,(H,17,18);3-8,10-11,16H,2,9,12H2,1H3;3,5-6H,2,4H2,1H3,(H,12,13);1-3H,(H,9,10);2-4H2,1H3
InChIKeySXPMMCFVIOUCTM-UHFFFAOYSA-N
MW970.85 g/mol
LogP10.02
Rot. Bonds14

About 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine

4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine (PubChem CID 160965846) has the molecular formula C48H58Br2N8O4 and a molecular weight of 970.85 g/mol. Its IUPAC name is 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine.

Molecular Properties

Compound Name4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine
PubChem CID160965846
Molecular FormulaC48H58Br2N8O4
Molecular Weight970.85 g/mol
Exact Mass968.29
IUPAC Name4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine
SMILESCCCN.CCCNC(=O)c1cc(-c2ccccc2)ccn1.CCCNC(=O)c1cc(Br)ccn1.CCCNCc1cc(-c2ccccc2)ccn1.O=C(O)c1cc(Br)ccn1
InChIInChI=1S/C15H16N2O.C15H18N2.C9H11BrN2O.C6H4BrNO2.C3H9N/c1-2-9-17-15(18)14-11-13(8-10-16-14)12-6-4-3-5-7-12;1-2-9-16-12-15-11-14(8-10-17-15)13-6-4-3-5-7-13;1-2-4-12-9(13)8-6-7(10)3-5-11-8;7-4-1-2-8-5(3-4)6(9)10;1-2-3-4/h3-8,10-11H,2,9H2,1H3,(H,17,18);3-8,10-11,16H,2,9,12H2,1H3;3,5-6H,2,4H2,1H3,(H,12,13);1-3H,(H,9,10);2-4H2,1H3
InChIKeySXPMMCFVIOUCTM-UHFFFAOYSA-N
XLogP10.02
TPSA185.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.85
LogP ≤ 510.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-2-ylmethanone;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;pyridin-2-yl-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[4-(trifluoromethyl)phenyl]boronic acid
CID 157996326
methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
7-bromo-2-(pyridine-2-carbonyl)-3,4-dihydroisoquinolin-1-one;7-bromo-1,2,3,4-tetrahydroisoquinoline;[7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone;pyridine-2-carboxylic acid;2-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one;[4-(trifluoromethyl)phenyl]boronic acid
CID 162197722
4-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 155794853
5-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 156058698
6-[4-(4-Bromophenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-2-carboxylic acid
CID 101796184
Tris(4-(4-acetamidophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213294
Tris(4-(4-acetylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213300
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213301
Tris(4-[4-(dimethylamino)phenyl]-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213302
Tris(4-(4-ethenylphenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213304
Tris(4-(4-aminophenyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213306

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine?
The IUPAC name of 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine (CID 160965846) is 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine.
What is the SMILES notation for 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine?
The canonical SMILES for 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine is CCCN.CCCNC(=O)c1cc(-c2ccccc2)ccn1.CCCNC(=O)c1cc(Br)ccn1.CCCNCc1cc(-c2ccccc2)ccn1.O=C(O)c1cc(Br)ccn1.
What is the InChIKey of 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine?
The InChIKey is SXPMMCFVIOUCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.C15H18N2.C9H11BrN2O.C6H4BrNO2.C3H9N/c1-2-9-17-15(18)14-11-13(8-10-16-14)12-6-4-3-5-7-12;1-2-9-16-12-15-11-14(8-10-17-15)13-6-4-3-5-7-13;1-2-4-12-9(13)8-6-7(10)3-5-11-8;7-4-1-2-8-5(3-4)6(9)10;1-2-3-4/h3-8,10-11H,2,9H2,1H3,(H,17,18);3-8,10-11,16H,2,9,12H2,1H3;3,5-6H,2,4H2,1H3,(H,12,13);1-3H,(H,9,10);2-4H2,1H3.
What are the key properties of 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine?
4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine has a molecular weight of 970.85 g/mol, XLogP of 10.02, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-propylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;4-phenyl-N-propylpyridine-2-carboxamide;N-[(4-phenyl-2-pyridinyl)methyl]propan-1-amine;propan-1-amine is sourced from PubChem (CID 160965846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).