2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine

C17H26ClN3 — CID 79536895

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCCC2C2CCCN2)cc1Cl
InChIInChI=1S/C17H26ClN3/c1-21(2)17-9-8-12(11-14(17)18)20-16-6-3-5-13(16)15-7-4-10-19-15/h8-9,11,13,15-16,19-20H,3-7,10H2,1-2H3
InChIKeyWAWKPHZXDCVPGQ-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.74
Rot. Bonds4

About 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine

2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine (PubChem CID 79536895) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine
PubChem CID79536895
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCCC2C2CCCN2)cc1Cl
InChIInChI=1S/C17H26ClN3/c1-21(2)17-9-8-12(11-14(17)18)20-16-6-3-5-13(16)15-7-4-10-19-15/h8-9,11,13,15-16,19-20H,3-7,10H2,1-2H3
InChIKeyWAWKPHZXDCVPGQ-UHFFFAOYSA-N
XLogP3.74
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine (CID 79536895) is 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine is CN(C)c1ccc(NC2CCCC2C2CCCN2)cc1Cl.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine?
The InChIKey is WAWKPHZXDCVPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-21(2)17-9-8-12(11-14(17)18)20-16-6-3-5-13(16)15-7-4-10-19-15/h8-9,11,13,15-16,19-20H,3-7,10H2,1-2H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine has a molecular weight of 307.87 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-(2-pyrrolidin-2-ylcyclopentyl)benzene-1,4-diamine is sourced from PubChem (CID 79536895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).