2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine

C13H20ClN3 — CID 43115512

IUPAC2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
SMILESCCN1CCCC1CNc1ccc(N)cc1Cl
InChIInChI=1S/C13H20ClN3/c1-2-17-7-3-4-11(17)9-16-13-6-5-10(15)8-12(13)14/h5-6,8,11,16H,2-4,7,9,15H2,1H3
InChIKeyAOOCHWBSJZGKFH-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.82
Rot. Bonds4

About 2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine

2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine (PubChem CID 43115512) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
PubChem CID43115512
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
SMILESCCN1CCCC1CNc1ccc(N)cc1Cl
InChIInChI=1S/C13H20ClN3/c1-2-17-7-3-4-11(17)9-16-13-6-5-10(15)8-12(13)14/h5-6,8,11,16H,2-4,7,9,15H2,1H3
InChIKeyAOOCHWBSJZGKFH-UHFFFAOYSA-N
XLogP2.82
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.82
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-N-[(1-ethylpyrrolidin-2-yl)methyl]quinoline-2,6-diamine
CID 43450881
5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79899490
2-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrimidine-2,5-diamine
CID 61146431
4-N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-pyrazole-4,5-diamine
CID 82238130
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 65485563
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
CID 60930598
5-N-[(1-ethylpyrrolidin-2-yl)methyl]isoquinoline-5,8-diamine
CID 43448724
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 104835688
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine
CID 80723151
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridin-4-amine
CID 102824002
8-N-[(1-ethylpyrrolidin-2-yl)methyl]quinoline-5,8-diamine
CID 43450138
2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine (CID 43115512) is 2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine is CCN1CCCC1CNc1ccc(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is AOOCHWBSJZGKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-2-17-7-3-4-11(17)9-16-13-6-5-10(15)8-12(13)14/h5-6,8,11,16H,2-4,7,9,15H2,1H3.
What are the key properties of 2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine?
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 253.78 g/mol, XLogP of 2.82, 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-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 43115512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).