2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine

C12H18ClNO — CID 116907394

IUPAC2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine
SMILESCOc1ccc(C)cc1C(CCl)N(C)C
InChIInChI=1S/C12H18ClNO/c1-9-5-6-12(15-4)10(7-9)11(8-13)14(2)3/h5-7,11H,8H2,1-4H3
InChIKeySZMXPEMPPFWEOE-UHFFFAOYSA-N
MW227.73 g/mol
LogP2.85
Rot. Bonds4

About 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine

2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine (PubChem CID 116907394) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine
PubChem CID116907394
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine
SMILESCOc1ccc(C)cc1C(CCl)N(C)C
InChIInChI=1S/C12H18ClNO/c1-9-5-6-12(15-4)10(7-9)11(8-13)14(2)3/h5-7,11H,8H2,1-4H3
InChIKeySZMXPEMPPFWEOE-UHFFFAOYSA-N
XLogP2.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.85
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

1-(2-methoxy-5-methylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82283769
2-chloro-1-(2,5-dimethylphenyl)-N,N-dimethylethanamine
CID 116907390
2-(1-chloropropan-2-yl)-1-methoxy-4-methylbenzene
CID 13450101
2-(1-chloro-3-methylbutan-2-yl)-1-methoxy-4-methylbenzene
CID 82081064
1-(2-methoxy-5-methylphenyl)-N,N',N'-trimethylmethanediamine
CID 116909202
2-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanethiol
CID 116908765
2-chloro-1-(3-chloro-4-methoxyphenyl)-N,N-dimethylethanamine
CID 116907396
1-methoxy-2-(1-methoxyethyl)-4-methylbenzene
CID 71396401
[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]azanium
CID 7047666
1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819807
2-fluoro-2-(2-methoxy-5-methylphenyl)-N-methylethanamine
CID 105426365
1-(2,5-dimethoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 16642877

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine?
The IUPAC name of 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine (CID 116907394) is 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine is COc1ccc(C)cc1C(CCl)N(C)C.
What is the InChIKey of 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine?
The InChIKey is SZMXPEMPPFWEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-9-5-6-12(15-4)10(7-9)11(8-13)14(2)3/h5-7,11H,8H2,1-4H3.
What are the key properties of 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine?
2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine has a molecular weight of 227.73 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methoxy-5-methylphenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 116907394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).