4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one

C12H16ClNO2 — CID 116916226

IUPAC4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(C(=O)CCC(C)N)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-8(14)3-6-12(15)10-5-4-9(16-2)7-11(10)13/h4-5,7-8H,3,6,14H2,1-2H3
InChIKeyNKLBCBNRJXJNJV-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.66
Rot. Bonds5

About 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one

4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one (PubChem CID 116916226) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one
PubChem CID116916226
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(C(=O)CCC(C)N)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-8(14)3-6-12(15)10-5-4-9(16-2)7-11(10)13/h4-5,7-8H,3,6,14H2,1-2H3
InChIKeyNKLBCBNRJXJNJV-UHFFFAOYSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 95447653
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CID 75500536
4-(2-chloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
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5-amino-1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 116610213
1-(2-chloro-4-methylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 106864975
1-(2-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-one
CID 43340681
4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
CID 82267613
4-(2-aminopropoxy)-2-chlorobenzoic acid
CID 167724006
3-bromo-1-(2-chloro-4-ethoxyphenyl)propan-1-one
CID 134624497
(1-aminocyclopropyl)-(2-chloro-4-methoxyphenyl)methanone
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4-(2,4-dimethoxyphenyl)-4-oxobutanamide
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3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one?
The IUPAC name of 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one (CID 116916226) is 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one.
What is the SMILES notation for 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one?
The canonical SMILES for 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one is COc1ccc(C(=O)CCC(C)N)c(Cl)c1.
What is the InChIKey of 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one?
The InChIKey is NKLBCBNRJXJNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(14)3-6-12(15)10-5-4-9(16-2)7-11(10)13/h4-5,7-8H,3,6,14H2,1-2H3.
What are the key properties of 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one?
4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one has a molecular weight of 241.72 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-chloro-4-methoxyphenyl)pentan-1-one is sourced from PubChem (CID 116916226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).