4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline

C14H22ClN3 — CID 79582729

IUPAC4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
SMILESCN1CCC(CN(C)Cc2cc(Cl)ccc2N)C1
InChIInChI=1S/C14H22ClN3/c1-17-6-5-11(8-17)9-18(2)10-12-7-13(15)3-4-14(12)16/h3-4,7,11H,5-6,8-10,16H2,1-2H3
InChIKeyIWSZJJSURYXVTC-UHFFFAOYSA-N
MW267.80 g/mol
LogP2.31
Rot. Bonds4

About 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline

4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline (PubChem CID 79582729) has the molecular formula C14H22ClN3 and a molecular weight of 267.80 g/mol. Its IUPAC name is 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
PubChem CID79582729
Molecular FormulaC14H22ClN3
Molecular Weight267.80 g/mol
Exact Mass267.15
IUPAC Name4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
SMILESCN1CCC(CN(C)Cc2cc(Cl)ccc2N)C1
InChIInChI=1S/C14H22ClN3/c1-17-6-5-11(8-17)9-18(2)10-12-7-13(15)3-4-14(12)16/h3-4,7,11H,5-6,8-10,16H2,1-2H3
InChIKeyIWSZJJSURYXVTC-UHFFFAOYSA-N
XLogP2.31
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 105482713
N-[(2-amino-5-chlorophenyl)methyl]-N,1-dimethylpiperidin-3-amine
CID 79583035
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 79582408
N-[(2-chloroquinolin-3-yl)methyl]-N-methyl-1-(1-methylpyrrolidin-3-yl)methanamine
CID 63276042
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]methanamine
CID 124855046
2-(2-aminobutyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114860842
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenol
CID 82980533
5-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 63632089
5-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 114846672
2-methoxy-5-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline
CID 63272706
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 63275566
N-[(4-chloro-2-pyridinyl)methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 79255091

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline?
The IUPAC name of 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline (CID 79582729) is 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline.
What is the SMILES notation for 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline?
The canonical SMILES for 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline is CN1CCC(CN(C)Cc2cc(Cl)ccc2N)C1.
What is the InChIKey of 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline?
The InChIKey is IWSZJJSURYXVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3/c1-17-6-5-11(8-17)9-18(2)10-12-7-13(15)3-4-14(12)16/h3-4,7,11H,5-6,8-10,16H2,1-2H3.
What are the key properties of 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline?
4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline has a molecular weight of 267.80 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]aniline is sourced from PubChem (CID 79582729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).