3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid

C14H20ClNO3 — CID 82327701

IUPAC3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCCO)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H20ClNO3/c1-11(14(18)19)9-16(6-3-7-17)10-12-4-2-5-13(15)8-12/h2,4-5,8,11,17H,3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyDNZULHVPTDYXDR-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.25
Rot. Bonds8

About 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid

3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid (PubChem CID 82327701) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid
PubChem CID82327701
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid
SMILESCC(CN(CCCO)Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C14H20ClNO3/c1-11(14(18)19)9-16(6-3-7-17)10-12-4-2-5-13(15)8-12/h2,4-5,8,11,17H,3,6-7,9-10H2,1H3,(H,18,19)
InChIKeyDNZULHVPTDYXDR-UHFFFAOYSA-N
XLogP2.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[butyl-[(3-chlorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327706
4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid
CID 122029435
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
3-[(3-chlorophenyl)methyl-(3-methylbutyl)amino]propanoic acid
CID 82327698
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
2-[(3-chlorophenyl)methyl-ethylamino]ethanol
CID 60685456
3-[benzyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82327569
3-[3-hydroxypropyl(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82330162
3-[(3-chlorophenyl)methyl-(3-methoxypropyl)amino]propanoic acid
CID 82327680
2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
3-[ethyl(3-phenylpropyl)amino]-2-methylpropanoic acid
CID 62853866

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid (CID 82327701) is 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid is CC(CN(CCCO)Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid?
The InChIKey is DNZULHVPTDYXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-11(14(18)19)9-16(6-3-7-17)10-12-4-2-5-13(15)8-12/h2,4-5,8,11,17H,3,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid?
3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid has a molecular weight of 285.77 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).