(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid

C15H22ClNO3 — CID 57244851

IUPAC(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid
SMILESCC(CCOc1ccc(Cl)cc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C15H22ClNO3/c1-11(8-12(10-17)9-15(18)19)6-7-20-14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3,(H,18,19)/t11?,12-/m0/s1
InChIKeyILGDLVFKEURNOD-KIYNQFGBSA-N
MW299.80 g/mol
LogP3.18
Rot. Bonds9

About (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid

(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid (PubChem CID 57244851) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid
PubChem CID57244851
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid
SMILESCC(CCOc1ccc(Cl)cc1)C[C@H](CN)CC(=O)O
InChIInChI=1S/C15H22ClNO3/c1-11(8-12(10-17)9-15(18)19)6-7-20-14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3,(H,18,19)/t11?,12-/m0/s1
InChIKeyILGDLVFKEURNOD-KIYNQFGBSA-N
XLogP3.18
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5S)-3-(aminomethyl)-7-(4-fluorophenoxy)-5-methylheptanoic acid
CID 53240991
(3S)-3-(aminomethyl)-5-methyl-7-(4-nitrophenoxy)heptanoic acid
CID 57080171
(3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid
CID 53241093
(3S,5S)-3-(aminomethyl)-5-methyl-7-[3-(trifluoromethyl)phenoxy]heptanoic acid
CID 53240994
4-amino-N-[2-(4-chlorophenoxy)ethyl]-N,3-dimethylbutanamide
CID 81075390
3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid
CID 62828347
(3S,5R)-3-(aminomethyl)-5,9-dimethyldecanoic acid
CID 53241384
3-(aminomethyl)-4-phenoxybutanoic acid
CID 10104520
(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine
CID 151939867
(3S)-3-(aminomethyl)-6-(3-fluorophenoxy)-5-methylhexanoic acid
CID 68520307
3-(aminomethyl)-N-[2-(4-chlorophenoxy)ethyl]-N-methylpentanamide
CID 81075313
(3S,5R)-3-(aminomethyl)-5-methylnonanoic acid;hydrochloride
CID 87481836

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid?
The IUPAC name of (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid (CID 57244851) is (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid?
The canonical SMILES for (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid is CC(CCOc1ccc(Cl)cc1)C[C@H](CN)CC(=O)O.
What is the InChIKey of (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid?
The InChIKey is ILGDLVFKEURNOD-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-11(8-12(10-17)9-15(18)19)6-7-20-14-4-2-13(16)3-5-14/h2-5,11-12H,6-10,17H2,1H3,(H,18,19)/t11?,12-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid?
(3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid has a molecular weight of 299.80 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-7-(4-chlorophenoxy)-5-methylheptanoic acid is sourced from PubChem (CID 57244851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).