3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine

C14H22ClN — CID 115215689

IUPAC3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
SMILESCC(C)c1ccc(CN(C)CCCCl)cc1
InChIInChI=1S/C14H22ClN/c1-12(2)14-7-5-13(6-8-14)11-16(3)10-4-9-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyACNLPAUGVFSWBO-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.87
Rot. Bonds6

About 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine

3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine (PubChem CID 115215689) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
PubChem CID115215689
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
SMILESCC(C)c1ccc(CN(C)CCCCl)cc1
InChIInChI=1S/C14H22ClN/c1-12(2)14-7-5-13(6-8-14)11-16(3)10-4-9-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyACNLPAUGVFSWBO-UHFFFAOYSA-N
XLogP3.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
3-chloro-N-[(4-ethylphenyl)methyl]-N-methylpropan-1-amine
CID 115215688
3-chloro-N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-N-methylpropan-1-amine
CID 115215710
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile
CID 43084546
N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
CID 115214911
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[(4-propan-2-ylphenyl)methyl]propane-1,3-diamine
CID 2056892
[4-[[methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 60921319
3-chloro-N-(furan-3-ylmethyl)-N-methylpropan-1-amine
CID 61422654
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
N-methyl-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 60631160
N,4-dimethyl-N-[(4-propan-2-ylphenyl)methyl]pent-2-yn-1-amine
CID 171598906

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine?
The IUPAC name of 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine (CID 115215689) is 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine is CC(C)c1ccc(CN(C)CCCCl)cc1.
What is the InChIKey of 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine?
The InChIKey is ACNLPAUGVFSWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-12(2)14-7-5-13(6-8-14)11-16(3)10-4-9-15/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine?
3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115215689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).