3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine

C12H18ClNO — CID 117328027

IUPAC3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1c(C)ccc(C(C)CCN)c1Cl
InChIInChI=1S/C12H18ClNO/c1-8(6-7-14)10-5-4-9(2)12(15-3)11(10)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyMNGHDGNQTFLGLT-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.11
Rot. Bonds4

About 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine

3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine (PubChem CID 117328027) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine
PubChem CID117328027
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine
SMILESCOc1c(C)ccc(C(C)CCN)c1Cl
InChIInChI=1S/C12H18ClNO/c1-8(6-7-14)10-5-4-9(2)12(15-3)11(10)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyMNGHDGNQTFLGLT-UHFFFAOYSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-chloro-2,4-dimethoxy-3-methylphenyl)butan-1-amine
CID 117398173
3-(2-ethoxy-3,4-dimethoxyphenyl)butan-1-amine
CID 117386607
(2-chloro-3-methoxy-4-methylphenyl)methanamine
CID 83828901
2-(3-methoxy-4-methyl-2-propan-2-ylphenyl)propan-1-amine
CID 117317005
3-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077547
3-amino-1-(2-chloro-3,4-dimethoxyphenyl)propan-1-ol
CID 79138086
3-(4-methoxy-2,3-dihydro-1H-inden-5-yl)butan-1-amine
CID 117313271
3-[2,3-dimethoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 117444021
1-(2,3-dichloro-4-methoxyphenyl)propane-1,3-diamine
CID 116932842
3-(2,4-dimethoxy-5-propan-2-ylphenyl)butan-1-amine
CID 117382187
3-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117432464
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine?
The IUPAC name of 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine (CID 117328027) is 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine.
What is the SMILES notation for 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine?
The canonical SMILES for 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine is COc1c(C)ccc(C(C)CCN)c1Cl.
What is the InChIKey of 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine?
The InChIKey is MNGHDGNQTFLGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-8(6-7-14)10-5-4-9(2)12(15-3)11(10)13/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine?
3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine has a molecular weight of 227.73 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methoxy-4-methylphenyl)butan-1-amine is sourced from PubChem (CID 117328027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).