3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine

C12H18ClNO — CID 116907619

IUPAC3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
SMILESCOc1cccc(C(CCCl)N(C)C)c1
InChIInChI=1S/C12H18ClNO/c1-14(2)12(7-8-13)10-5-4-6-11(9-10)15-3/h4-6,9,12H,7-8H2,1-3H3
InChIKeySYGHAAXNLJOTNW-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.93
Rot. Bonds5

About 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine

3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine (PubChem CID 116907619) has the molecular formula C12H18ClNO and a molecular weight of 227.74 g/mol. Its IUPAC name is 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
PubChem CID116907619
Molecular FormulaC12H18ClNO
Molecular Weight227.74 g/mol
Exact Mass227.11
IUPAC Name3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
SMILESCOc1cccc(C(CCCl)N(C)C)c1
InChIInChI=1S/C12H18ClNO/c1-14(2)12(7-8-13)10-5-4-6-11(9-10)15-3/h4-6,9,12H,7-8H2,1-3H3
InChIKeySYGHAAXNLJOTNW-UHFFFAOYSA-N
XLogP2.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
2-chloro-N,N-diethyl-1-(3-methoxyphenyl)ethanamine
CID 112508549
N'-(2,2-dimethoxyethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 63686447
2-isocyanato-1-(3-methoxyphenyl)-N,N-dimethylethanamine
CID 63109938
N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 107899641
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 81106317
N'-cyclopentyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177820
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-hydroxyguanidine
CID 55079682
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile
CID 95699781

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine (CID 116907619) is 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine is COc1cccc(C(CCCl)N(C)C)c1.
What is the InChIKey of 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine?
The InChIKey is SYGHAAXNLJOTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-14(2)12(7-8-13)10-5-4-6-11(9-10)15-3/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine?
3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine has a molecular weight of 227.74 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 116907619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).