4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline

C13H19ClN2 — CID 79582573

IUPAC4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
SMILESCC1CN(Cc2cc(Cl)ccc2N)CC1C
InChIInChI=1S/C13H19ClN2/c1-9-6-16(7-10(9)2)8-11-5-12(14)3-4-13(11)15/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyFCDJKEQMAKNRTF-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.01
Rot. Bonds2

About 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline

4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline (PubChem CID 79582573) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
PubChem CID79582573
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
SMILESCC1CN(Cc2cc(Cl)ccc2N)CC1C
InChIInChI=1S/C13H19ClN2/c1-9-6-16(7-10(9)2)8-11-5-12(14)3-4-13(11)15/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyFCDJKEQMAKNRTF-UHFFFAOYSA-N
XLogP3.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-amino-5-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464661
5-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
CID 79187911
4-chloro-2-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
CID 79582306
4-chloro-2-[(4,4-dimethylpiperidin-1-yl)methyl]aniline
CID 79582875
1-[(2-amino-4-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81463915
5-chloro-2-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
CID 62100073
4-chloro-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79582865
4-chloro-2-[(2-ethylmorpholin-4-yl)methyl]aniline
CID 79582785
2-[4-[(2-amino-5-chlorophenyl)methyl]piperazin-1-yl]ethanol
CID 79582464
4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 79583365
4-chloro-2-[(2,4-dimethylpiperidin-1-yl)methyl]aniline
CID 79582479
1-[(2-amino-5-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 79582712

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline (CID 79582573) is 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline is CC1CN(Cc2cc(Cl)ccc2N)CC1C.
What is the InChIKey of 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline?
The InChIKey is FCDJKEQMAKNRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-9-6-16(7-10(9)2)8-11-5-12(14)3-4-13(11)15/h3-5,9-10H,6-8,15H2,1-2H3.
What are the key properties of 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline?
4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline has a molecular weight of 238.76 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 79582573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).