[1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid

C11H15ClN2O2 — CID 146584607

IUPAC[1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C(CN)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2O2/c1-14(11(15)16)10(7-13)6-8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3,(H,15,16)
InChIKeyLKOZYNAISMEOBT-UHFFFAOYSA-N
MW242.71 g/mol
LogP1.82
Rot. Bonds4

About [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid

[1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid (PubChem CID 146584607) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid
PubChem CID146584607
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name[1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C(CN)Cc1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2O2/c1-14(11(15)16)10(7-13)6-8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3,(H,15,16)
InChIKeyLKOZYNAISMEOBT-UHFFFAOYSA-N
XLogP1.82
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl]-methylcarbamic acid
CID 146585189
3-amino-N-[1-(4-chlorophenyl)propan-2-yl]-N,2-dimethylbutanamide
CID 120501197
1-[(4-chlorophenyl)methyl]-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 24798854
(3S,5S)-3-(aminomethyl)-6-(4-chlorophenyl)-5-methylhexanoic acid
CID 53241093
3-amino-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 39246978
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
2-amino-3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 115179376
[1-(4-chlorophenyl)-3-phenyl-2-pyrrolidin-1-ylpropyl]-methylcarbamic acid
CID 57361755
(2R)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822956
(2S)-3-(4-chlorophenyl)-2-(diethylamino)propanoic acid
CID 98822955
4-(4-chlorophenyl)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanoic acid
CID 146596692
4-(4-chlorophenyl)-3-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 82352266

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid (CID 146584607) is [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid is CN(C(=O)O)C(CN)Cc1ccc(Cl)cc1.
What is the InChIKey of [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid?
The InChIKey is LKOZYNAISMEOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-14(11(15)16)10(7-13)6-8-2-4-9(12)5-3-8/h2-5,10H,6-7,13H2,1H3,(H,15,16).
What are the key properties of [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid?
[1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid has a molecular weight of 242.71 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-(4-chlorophenyl)propan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 146584607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).