3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine

C12H18ClN3 — CID 104834468

IUPAC3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCCN1CCCC1
InChIInChI=1S/C12H18ClN3/c13-10-4-3-5-11(12(10)14)15-6-9-16-7-1-2-8-16/h3-5,15H,1-2,6-9,14H2
InChIKeyUDYYFPITXGZBHR-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.43
Rot. Bonds4

About 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine

3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine (PubChem CID 104834468) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
PubChem CID104834468
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
SMILESNc1c(Cl)cccc1NCCN1CCCC1
InChIInChI=1S/C12H18ClN3/c13-10-4-3-5-11(12(10)14)15-6-9-16-7-1-2-8-16/h3-5,15H,1-2,6-9,14H2
InChIKeyUDYYFPITXGZBHR-UHFFFAOYSA-N
XLogP2.43
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573332
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677
2-amino-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 115545405
2,3-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79016629
2,3-dichloro-N-(2-morpholin-4-ylethyl)aniline
CID 28774944
2,4-dichloro-N-(2-piperidin-1-ylethyl)aniline
CID 54806085
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
4-(2-amino-3-chloroanilino)butan-1-ol
CID 106840311
N-[2-(azepan-1-yl)ethyl]-2-fluoroaniline
CID 54807239
N-[2-(azocan-1-yl)ethyl]-2-bromoaniline
CID 55194723
2-amino-3-(3-pyrrolidin-1-ylpropylamino)benzamide
CID 115546016
3-chloro-1-N-(cyclobutylmethyl)benzene-1,2-diamine
CID 104834099

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine (CID 104834468) is 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine is Nc1c(Cl)cccc1NCCN1CCCC1.
What is the InChIKey of 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine?
The InChIKey is UDYYFPITXGZBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c13-10-4-3-5-11(12(10)14)15-6-9-16-7-1-2-8-16/h3-5,15H,1-2,6-9,14H2.
What are the key properties of 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine?
3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine has a molecular weight of 239.75 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine is sourced from PubChem (CID 104834468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).