3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one

C14H20ClNO — CID 116603686

IUPAC3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one
SMILESCCC(CC)(CN)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-3-14(4-2,10-16)13(17)9-11-5-7-12(15)8-6-11/h5-8H,3-4,9-10,16H2,1-2H3
InChIKeyXAOVJCFAHUAPAM-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.22
Rot. Bonds6

About 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one

3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one (PubChem CID 116603686) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one
PubChem CID116603686
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one
SMILESCCC(CC)(CN)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClNO/c1-3-14(4-2,10-16)13(17)9-11-5-7-12(15)8-6-11/h5-8H,3-4,9-10,16H2,1-2H3
InChIKeyXAOVJCFAHUAPAM-UHFFFAOYSA-N
XLogP3.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-N-[(4-chlorophenyl)methyl]-2-ethyl-N-methylbutanamide
CID 115432066
1-(4-chlorophenyl)butan-2-one
CID 39237509
N-(2-amino-2-ethylbutyl)-2-(4-chlorophenyl)acetamide
CID 81484294
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
3-(aminomethyl)-3-ethyl-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116603890
2-(4-chlorophenyl)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62520281
2-(4-chlorophenyl)-N-ethoxyacetamide
CID 25353081
2-(4-chlorophenyl)acetate
CID 5460378
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260
2-[(4-chlorophenyl)methyl]-2-fluoropropane-1,3-diamine
CID 122239721
2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid
CID 70081540
[4-(2-amino-2-hydroxybutyl)phenyl]-(4-chlorophenyl)methanone
CID 22373683

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one (CID 116603686) is 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one is CCC(CC)(CN)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one?
The InChIKey is XAOVJCFAHUAPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-14(4-2,10-16)13(17)9-11-5-7-12(15)8-6-11/h5-8H,3-4,9-10,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one?
3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one has a molecular weight of 253.77 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one is sourced from PubChem (CID 116603686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).