5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline

C18H23ClN2 — CID 114850483

IUPAC5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(Cl)cc1N(C)c1cccc(C)c1
InChIInChI=1S/C18H23ClN2/c1-4-10-20-13-15-8-9-16(19)12-18(15)21(3)17-7-5-6-14(2)11-17/h5-9,11-12,20H,4,10,13H2,1-3H3
InChIKeyVLVRLWRNDBOXLM-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.92
Rot. Bonds6

About 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline

5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline (PubChem CID 114850483) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline
PubChem CID114850483
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(Cl)cc1N(C)c1cccc(C)c1
InChIInChI=1S/C18H23ClN2/c1-4-10-20-13-15-8-9-16(19)12-18(15)21(3)17-7-5-6-14(2)11-17/h5-9,11-12,20H,4,10,13H2,1-3H3
InChIKeyVLVRLWRNDBOXLM-UHFFFAOYSA-N
XLogP4.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-fluorophenyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114850532
N'-[5-chloro-2-(propylaminomethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 114851389
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949
N-[[5-chloro-2-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66161087
4-chloro-N-methyl-N-(3-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114850493
N-methyl-N-(3-methylphenyl)-6-(propylaminomethyl)pyridazin-3-amine
CID 62293538
4-chloro-N-ethyl-2-(ethylaminomethyl)-N-(3-methylphenyl)aniline
CID 114848692
5-chloro-N-methyl-N-(2-methylcyclohexyl)-2-(propylaminomethyl)aniline
CID 114850043
5-chloro-N-(furan-2-ylmethyl)-N-methyl-2-(propylaminomethyl)aniline
CID 114848202
N-methyl-N-(3-methylphenyl)-5-(propylaminomethyl)pyridin-2-amine
CID 62293001
5-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-(propylaminomethyl)aniline
CID 114848828
5-chloro-N-methyl-N-(3-methylcyclohexyl)-2-(propylaminomethyl)aniline
CID 114849223

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline?
The IUPAC name of 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline (CID 114850483) is 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline.
What is the SMILES notation for 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline?
The canonical SMILES for 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline is CCCNCc1ccc(Cl)cc1N(C)c1cccc(C)c1.
What is the InChIKey of 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline?
The InChIKey is VLVRLWRNDBOXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-4-10-20-13-15-8-9-16(19)12-18(15)21(3)17-7-5-6-14(2)11-17/h5-9,11-12,20H,4,10,13H2,1-3H3.
What are the key properties of 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline?
5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline has a molecular weight of 302.85 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline is sourced from PubChem (CID 114850483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).