2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one

C14H20ClNO2 — CID 116923405

IUPAC2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one
SMILESCOc1cc(C)c(C(=O)C(CN)C(C)C)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-8(2)11(7-16)14(17)10-6-12(15)13(18-4)5-9(10)3/h5-6,8,11H,7,16H2,1-4H3
InChIKeyKVQUAXOCISHXKU-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.07
Rot. Bonds5

About 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one

2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one (PubChem CID 116923405) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one
PubChem CID116923405
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one
SMILESCOc1cc(C)c(C(=O)C(CN)C(C)C)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-8(2)11(7-16)14(17)10-6-12(15)13(18-4)5-9(10)3/h5-6,8,11H,7,16H2,1-4H3
InChIKeyKVQUAXOCISHXKU-UHFFFAOYSA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 116573984
2-(aminomethyl)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbutanamide
CID 65225475
1-(5-chloro-4-methoxy-2-methylphenyl)-2-(methylaminomethyl)butan-1-one
CID 116923895
2-hydroxyethyl 5-chloro-4-methoxy-2-methylbenzoate
CID 116862902
2-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284471
2-(5-chloro-4-methoxy-2-methylphenyl)-2-oxoacetic acid
CID 82288292
2-bromo-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82489786
4-amino-1-(5-chloro-4-methoxy-2-methylphenyl)-4-methylpentan-1-one
CID 116916588
5-chloro-4-methoxy-2-methylbenzenecarbothioamide
CID 82492980
2-N-(5-chloro-4-methoxy-2-methylphenyl)-2-N-methylpropane-1,2-diamine
CID 117039891
1-(4,5-dimethoxy-2-methylphenyl)-2-methylpentan-1-one
CID 43626575
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one (CID 116923405) is 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one is COc1cc(C)c(C(=O)C(CN)C(C)C)cc1Cl.
What is the InChIKey of 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one?
The InChIKey is KVQUAXOCISHXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-8(2)11(7-16)14(17)10-6-12(15)13(18-4)5-9(10)3/h5-6,8,11H,7,16H2,1-4H3.
What are the key properties of 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one?
2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one has a molecular weight of 269.77 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 116923405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).