3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine

C15H24ClNO2 — CID 19926629

IUPAC3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
SMILESCOc1ccc(CCN(C)CC(C)CCl)cc1OC
InChIInChI=1S/C15H24ClNO2/c1-12(10-16)11-17(2)8-7-13-5-6-14(18-3)15(9-13)19-4/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeyBCGYBHKXLPLPEP-UHFFFAOYSA-N
MW285.81 g/mol
LogP3.05
Rot. Bonds8

About 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine

3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine (PubChem CID 19926629) has the molecular formula C15H24ClNO2 and a molecular weight of 285.81 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
PubChem CID19926629
Molecular FormulaC15H24ClNO2
Molecular Weight285.81 g/mol
Exact Mass285.15
IUPAC Name3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
SMILESCOc1ccc(CCN(C)CC(C)CCl)cc1OC
InChIInChI=1S/C15H24ClNO2/c1-12(10-16)11-17(2)8-7-13-5-6-14(18-3)15(9-13)19-4/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeyBCGYBHKXLPLPEP-UHFFFAOYSA-N
XLogP3.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.81
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
CID 115263486
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-yn-1-amine
CID 67814076
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202831
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-en-1-amine
CID 172866554
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136241
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 1376281
2-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,3-dithiolan-2-yl)-N-methylpropan-1-amine
CID 88806408
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine?
The IUPAC name of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine (CID 19926629) is 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine is COc1ccc(CCN(C)CC(C)CCl)cc1OC.
What is the InChIKey of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine?
The InChIKey is BCGYBHKXLPLPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2/c1-12(10-16)11-17(2)8-7-13-5-6-14(18-3)15(9-13)19-4/h5-6,9,12H,7-8,10-11H2,1-4H3.
What are the key properties of 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine?
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine has a molecular weight of 285.81 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 19926629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).