2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride

C17H21BrClN3O2 — CID 20980518

IUPAC2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride
SMILESCN(C)CCCc1ccnc(Nc2ccc(Br)cc2)c1C(=O)O.Cl
InChIInChI=1S/C17H20BrN3O2.ClH/c1-21(2)11-3-4-12-9-10-19-16(15(12)17(22)23)20-14-7-5-13(18)6-8-14;/h5-10H,3-4,11H2,1-2H3,(H,19,20)(H,22,23);1H
InChIKeySEMOSCLGKXRGMA-UHFFFAOYSA-N
MW414.73 g/mol
LogP4.20
Rot. Bonds7

About 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride

2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride (PubChem CID 20980518) has the molecular formula C17H21BrClN3O2 and a molecular weight of 414.73 g/mol. Its IUPAC name is 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride
PubChem CID20980518
Molecular FormulaC17H21BrClN3O2
Molecular Weight414.73 g/mol
Exact Mass413.05
IUPAC Name2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride
SMILESCN(C)CCCc1ccnc(Nc2ccc(Br)cc2)c1C(=O)O.Cl
InChIInChI=1S/C17H20BrN3O2.ClH/c1-21(2)11-3-4-12-9-10-19-16(15(12)17(22)23)20-14-7-5-13(18)6-8-14;/h5-10H,3-4,11H2,1-2H3,(H,19,20)(H,22,23);1H
InChIKeySEMOSCLGKXRGMA-UHFFFAOYSA-N
XLogP4.20
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.73
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(dimethylamino)propyl]-2-N-phenylpyridine-2,3-diamine;molecular nitrogen
CID 86740554
4-(4-bromoanilino)-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109207821
4-[3-(dimethylamino)propylamino]pyridine-2-carboxylic acid
CID 43143056
N-(4-bromophenyl)-5-[3-(dimethylamino)propylamino]pyridine-2-carboxamide
CID 109186187
3-(3-bromo-4-pyridinyl)-N,N-dimethylpropan-1-amine
CID 163375706
[2-[[4-[3-(dimethylamino)propyl]-3-nitro-2-pyridinyl]amino]-5-methylphenyl]-phenylmethanone
CID 70511000
4-bromo-N-[5-[3-(dimethylamino)propylamino]-2-pyridinyl]benzamide
CID 113025721
7-(4-bromophenyl)-2-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171358628
4-[[2-[2-(dimethylamino)ethyl]quinazolin-4-yl]amino]benzoic acid;hydrochloride
CID 20982609
2-(4-bromoanilino)acetic acid
CID 6917281
2-(4-bromoanilino)-N-prop-2-ynylpyridine-3-carboxamide
CID 118126274
4-(5-bromo-2-fluorophenyl)-2-(methylamino)pyridine-3-carboxylic acid
CID 84606236

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride (CID 20980518) is 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride is CN(C)CCCc1ccnc(Nc2ccc(Br)cc2)c1C(=O)O.Cl.
What is the InChIKey of 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is SEMOSCLGKXRGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2.ClH/c1-21(2)11-3-4-12-9-10-19-16(15(12)17(22)23)20-14-7-5-13(18)6-8-14;/h5-10H,3-4,11H2,1-2H3,(H,19,20)(H,22,23);1H.
What are the key properties of 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride?
2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 414.73 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-4-[3-(dimethylamino)propyl]pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 20980518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).