3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine

C54H55BrN10O — CID 158795912

IUPAC3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine
SMILESBrc1cccnc1.CN(C)c1ccncc1.Cc1ccncc1.O=Cc1ccccn1.c1cc(-c2ccncc2)ccn1.c1cc(N2CCCC2)ccn1.c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C11H9N.C10H8N2.C9H12N2.C7H10N2.C6H5NO.C6H7N.C5H4BrN/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-2-8-11(7-1)9-3-5-10-6-4-9;1-9(2)7-3-5-8-6-4-7;8-5-6-3-1-2-4-7-6;1-6-2-4-7-5-3-6;6-5-2-1-3-7-4-5/h1-9H;1-8H;3-6H,1-2,7-8H2;3-6H,1-2H3;1-5H;2-5H,1H3;1-4H
InChIKeyISWAYBNVSMRMCD-UHFFFAOYSA-N
MW940.01 g/mol
LogP11.85
Rot. Bonds5

About 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine

3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine (PubChem CID 158795912) has the molecular formula C54H55BrN10O and a molecular weight of 940.01 g/mol. Its IUPAC name is 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine.

Molecular Properties

Compound Name3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine
PubChem CID158795912
Molecular FormulaC54H55BrN10O
Molecular Weight940.01 g/mol
Exact Mass938.37
IUPAC Name3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine
SMILESBrc1cccnc1.CN(C)c1ccncc1.Cc1ccncc1.O=Cc1ccccn1.c1cc(-c2ccncc2)ccn1.c1cc(N2CCCC2)ccn1.c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C11H9N.C10H8N2.C9H12N2.C7H10N2.C6H5NO.C6H7N.C5H4BrN/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-2-8-11(7-1)9-3-5-10-6-4-9;1-9(2)7-3-5-8-6-4-7;8-5-6-3-1-2-4-7-6;1-6-2-4-7-5-3-6;6-5-2-1-3-7-4-5/h1-9H;1-8H;3-6H,1-2,7-8H2;3-6H,1-2H3;1-5H;2-5H,1H3;1-4H
InChIKeyISWAYBNVSMRMCD-UHFFFAOYSA-N
XLogP11.85
TPSA126.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.01
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 139122867
1-(6-Bromo-2-pyridinyl)-4-(6-methyl-2-pyridinyl)butane-1,4-dione;1-phenyl-4-pyridin-4-ylbutane-1,4-dione;1-pyridin-2-yl-4-pyridin-3-ylbutane-1,4-dione
CID 157887987
N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl]pyridine-2-carboxamide;1-pyridin-4-ylpiperazine
CID 157888979
pentakis(benzylidene(dichloro)ruthenium);carbanide;bis(N,N-dimethylpyridin-4-amine);bis(4-methylpyridine);bis(pyridine-2-carbaldehyde);2-pyridin-2-ylpyridine;bis(4-pyridin-4-ylpyridine)
CID 157985654
6-Bromopyridine-2-carbaldehyde;4-(6-bromo-2-pyridinyl)-2,6-dipyridin-3-ylpyridine;1-pyridin-3-ylethanone
CID 158400448
(E)-1-(4-methylphenyl)-3-pyridin-4-ylprop-2-en-1-one;1,2,4-tris(1-hexylpyridin-1-ium-4-yl)-6-(4-methylphenyl)pyridin-1-ium
CID 158696886
N,N-bis(pyridin-2-ylmethyl)octadecan-1-amine;4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;2-(4,6-dimethyl-2-pyridinyl)-4,6-dimethylpyridine;dipyridin-2-ylmethanone;5-methyl-2-(5-methyl-2-pyridinyl)pyridine;4-nonan-5-yl-2,6-bis(4-nonan-5-yl-2-pyridinyl)pyridine;4-nonan-5-yl-2-(4-nonan-5-yl-2-pyridinyl)pyridine;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;N-(2-pyridin-2-ylethyl)-N-(pyridin-2-ylmethyl)octadecan-1-amine;2-(pyridin-2-ylmethyl)pyridine;2-pyridin-2-ylpyridine
CID 159257612
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2-Ethyl-4-propan-2-ylpyridine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-(4-propan-2-yl-2-pyridinyl)ethanone
CID 160476187
6-Bromopyridine-2-carbaldehyde;4-(6-bromo-2-pyridinyl)-2,6-dipyridin-4-ylpyridine;1-pyridin-4-ylethanone
CID 160769699
CID 161188629
CID 161188629
2-Ethenyl-8-phenyl-1,6-naphthyridine;8-phenyl-1,6-naphthyridine-2-carbaldehyde
CID 161888137

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine?
The IUPAC name of 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine (CID 158795912) is 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine.
What is the SMILES notation for 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine?
The canonical SMILES for 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine is Brc1cccnc1.CN(C)c1ccncc1.Cc1ccncc1.O=Cc1ccccn1.c1cc(-c2ccncc2)ccn1.c1cc(N2CCCC2)ccn1.c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine?
The InChIKey is ISWAYBNVSMRMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N.C10H8N2.C9H12N2.C7H10N2.C6H5NO.C6H7N.C5H4BrN/c1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-2-8-11(7-1)9-3-5-10-6-4-9;1-9(2)7-3-5-8-6-4-7;8-5-6-3-1-2-4-7-6;1-6-2-4-7-5-3-6;6-5-2-1-3-7-4-5/h1-9H;1-8H;3-6H,1-2,7-8H2;3-6H,1-2H3;1-5H;2-5H,1H3;1-4H.
What are the key properties of 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine?
3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine has a molecular weight of 940.01 g/mol, XLogP of 11.85, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopyridine;N,N-dimethylpyridin-4-amine;4-methylpyridine;4-phenylpyridine;pyridine-2-carbaldehyde;4-pyridin-4-ylpyridine;4-pyrrolidin-1-ylpyridine is sourced from PubChem (CID 158795912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).