3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline

C14H21ClN2 — CID 114064593

IUPAC3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline
SMILESCC(C)N(C)c1ccc(CNC2CC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2/c1-10(2)17(3)13-7-4-11(14(15)8-13)9-16-12-5-6-12/h4,7-8,10,12,16H,5-6,9H2,1-3H3
InChIKeyKOPDCODGZVITHS-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.44
Rot. Bonds5

About 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline

3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline (PubChem CID 114064593) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline
PubChem CID114064593
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline
SMILESCC(C)N(C)c1ccc(CNC2CC2)c(Cl)c1
InChIInChI=1S/C14H21ClN2/c1-10(2)17(3)13-7-4-11(14(15)8-13)9-16-12-5-6-12/h4,7-8,10,12,16H,5-6,9H2,1-3H3
InChIKeyKOPDCODGZVITHS-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-N-methylaniline
CID 114064733
4-[(cyclopropylamino)methyl]-N-(1-methoxypropan-2-yl)-N,3-dimethylaniline
CID 62135055
N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106862588
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(3-methylbutyl)aniline
CID 62135574
4-[(cyclopropylamino)methyl]-N,3-dimethyl-N-(2-methylpropyl)aniline
CID 62134168
3-chloro-4-[(cyclopropylamino)methyl]-N,N-diethylbenzenesulfonamide
CID 107091147
N-[(4-bromo-2-chlorophenyl)methyl]cyclopentanamine
CID 60984566
N-[(2-chloro-4-methoxyphenyl)methyl]cyclopentanamine
CID 82292670
3-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylpyridin-2-amine
CID 62284786
N-[[5-chloro-2-(2-methylpropyl)phenyl]methyl]cyclopropanamine
CID 66161100
N-[(2-chloro-4-fluorophenyl)methyl]cyclohexanamine
CID 28565044
2-chloro-N-cyclopentyl-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149552

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline (CID 114064593) is 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline is CC(C)N(C)c1ccc(CNC2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline?
The InChIKey is KOPDCODGZVITHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-10(2)17(3)13-7-4-11(14(15)8-13)9-16-12-5-6-12/h4,7-8,10,12,16H,5-6,9H2,1-3H3.
What are the key properties of 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline?
3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline has a molecular weight of 252.79 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-propan-2-ylaniline is sourced from PubChem (CID 114064593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).