2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine

C27H33ClN2 — CID 118346908

IUPAC2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(Cl)c2)cc1
InChIInChI=1S/C27H33ClN2/c1-3-5-7-9-22-11-15-24(16-12-22)30(26-19-20-29-27(28)21-26)25-17-13-23(14-18-25)10-8-6-4-2/h11-21H,3-10H2,1-2H3
InChIKeyPRMMWAVUTWQDEK-UHFFFAOYSA-N
MW421.03 g/mol
LogP8.67
Rot. Bonds11

About 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine

2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine (PubChem CID 118346908) has the molecular formula C27H33ClN2 and a molecular weight of 421.03 g/mol. Its IUPAC name is 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine
PubChem CID118346908
Molecular FormulaC27H33ClN2
Molecular Weight421.03 g/mol
Exact Mass420.23
IUPAC Name2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine
SMILESCCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(Cl)c2)cc1
InChIInChI=1S/C27H33ClN2/c1-3-5-7-9-22-11-15-24(16-12-22)30(26-19-20-29-27(28)21-26)25-17-13-23(14-18-25)10-8-6-4-2/h11-21H,3-10H2,1-2H3
InChIKeyPRMMWAVUTWQDEK-UHFFFAOYSA-N
XLogP8.67
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.03
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-pentadecylpyridine
CID 174517606
2-chloro-4-hexadecylpyridine
CID 170566187
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-hexyl-N,N-diphenylaniline
CID 20525221
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-octadecyl-N,N-diphenylaniline
CID 162035815
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
N-(1-aminoethylidene)-4-(4-pentyl-N-(4-pentylphenyl)anilino)pyridine-2-carboximidamide
CID 140701021
N,N-dichloro-4-hexylaniline
CID 87850897
2-chloro-N,N-dipentylpyridine-4-carboxamide
CID 60776125
4-heptyl-N,N-dimethylaniline
CID 20777180
CID 89078606
CID 89078606

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine?
The IUPAC name of 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine (CID 118346908) is 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine.
What is the SMILES notation for 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine?
The canonical SMILES for 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine is CCCCCc1ccc(N(c2ccc(CCCCC)cc2)c2ccnc(Cl)c2)cc1.
What is the InChIKey of 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine?
The InChIKey is PRMMWAVUTWQDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2/c1-3-5-7-9-22-11-15-24(16-12-22)30(26-19-20-29-27(28)21-26)25-17-13-23(14-18-25)10-8-6-4-2/h11-21H,3-10H2,1-2H3.
What are the key properties of 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine?
2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine has a molecular weight of 421.03 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(4-pentylphenyl)pyridin-4-amine is sourced from PubChem (CID 118346908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).