1-chloro-2-(3-methoxyphenyl)ethanamine

C9H12ClNO — CID 67681258

IUPAC1-chloro-2-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(CC(N)Cl)c1
InChIInChI=1S/C9H12ClNO/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5,9H,6,11H2,1H3
InChIKeyORYBKOJGYOEOGC-UHFFFAOYSA-N
MW185.65 g/mol
LogP1.76
Rot. Bonds3

About 1-chloro-2-(3-methoxyphenyl)ethanamine

1-chloro-2-(3-methoxyphenyl)ethanamine (PubChem CID 67681258) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 1-chloro-2-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-chloro-2-(3-methoxyphenyl)ethanamine
PubChem CID67681258
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name1-chloro-2-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(CC(N)Cl)c1
InChIInChI=1S/C9H12ClNO/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5,9H,6,11H2,1H3
InChIKeyORYBKOJGYOEOGC-UHFFFAOYSA-N
XLogP1.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)-3-methylbutan-2-amine
CID 60995099
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581
(1S)-1,2-bis(3-methoxyphenyl)ethanamine
CID 40618709
(2S)-1-(3-methoxyphenyl)pentan-2-amine
CID 89063549
3-fluoro-4-(3-methoxyphenyl)butan-2-amine
CID 105450748
1,2-bis(3-methoxyphenyl)ethanamine;hydrochloride
CID 54599738
1-(3-methoxyphenyl)dodecan-2-amine
CID 63417344
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
1-methoxy-3-(2-methoxypropyl)benzene
CID 56987806
2-(3-methoxyphenyl)-1-(2,3,5,6-tetramethylphenyl)ethanamine
CID 43110626
2-(3-methoxyphenyl)-1-pyrimidin-2-ylethanamine
CID 62600114

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-methoxyphenyl)ethanamine?
The IUPAC name of 1-chloro-2-(3-methoxyphenyl)ethanamine (CID 67681258) is 1-chloro-2-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for 1-chloro-2-(3-methoxyphenyl)ethanamine?
The canonical SMILES for 1-chloro-2-(3-methoxyphenyl)ethanamine is COc1cccc(CC(N)Cl)c1.
What is the InChIKey of 1-chloro-2-(3-methoxyphenyl)ethanamine?
The InChIKey is ORYBKOJGYOEOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5,9H,6,11H2,1H3.
What are the key properties of 1-chloro-2-(3-methoxyphenyl)ethanamine?
1-chloro-2-(3-methoxyphenyl)ethanamine has a molecular weight of 185.65 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 67681258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).