3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine

C12H18ClNO2 — CID 116937769

IUPAC3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine
SMILESCOc1cc(C)c(C(N)CCCl)c(OC)c1
InChIInChI=1S/C12H18ClNO2/c1-8-6-9(15-2)7-11(16-3)12(8)10(14)4-5-13/h6-7,10H,4-5,14H2,1-3H3
InChIKeyCXBBNKVBOYZBNY-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.64
Rot. Bonds5

About 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine

3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine (PubChem CID 116937769) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine
PubChem CID116937769
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine
SMILESCOc1cc(C)c(C(N)CCCl)c(OC)c1
InChIInChI=1S/C12H18ClNO2/c1-8-6-9(15-2)7-11(16-3)12(8)10(14)4-5-13/h6-7,10H,4-5,14H2,1-3H3
InChIKeyCXBBNKVBOYZBNY-UHFFFAOYSA-N
XLogP2.64
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-5-(2,4-dimethoxy-6-methylphenyl)pentan-2-one
CID 116940763
1-(2,4-dimethoxy-6-methylphenyl)-N'-ethylethane-1,2-diamine
CID 116934957
2-[bis(2,4-dimethoxy-6-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 91355849
(1R)-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171201026
2-chloro-1-(2,4-dimethoxy-6-methylphenyl)-N-methylethanamine
CID 116952676
(1R)-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201035
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171201068
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038
1-(2,4-dimethoxy-6-methylphenyl)-1-N-methylpentane-1,4-diamine
CID 116949911
2-amino-1-(2,4-dimethoxy-6-methylphenyl)ethanethiol
CID 116868681
1-(2,4-dimethoxy-6-methylphenyl)-1-N-methylbutane-1,3-diamine
CID 116948929
(1S)-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171201024

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine?
The IUPAC name of 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine (CID 116937769) is 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine?
The canonical SMILES for 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine is COc1cc(C)c(C(N)CCCl)c(OC)c1.
What is the InChIKey of 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine?
The InChIKey is CXBBNKVBOYZBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-8-6-9(15-2)7-11(16-3)12(8)10(14)4-5-13/h6-7,10H,4-5,14H2,1-3H3.
What are the key properties of 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine?
3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine has a molecular weight of 243.73 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine is sourced from PubChem (CID 116937769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).