(1-chloro-2-phenylpropyl)carbamic acid

C10H12ClNO2 — CID 70569655

IUPAC(1-chloro-2-phenylpropyl)carbamic acid
SMILESCC(c1ccccc1)C(Cl)NC(=O)O
InChIInChI=1S/C10H12ClNO2/c1-7(9(11)12-10(13)14)8-5-3-2-4-6-8/h2-7,9,12H,1H3,(H,13,14)
InChIKeyIXOFYZMZYFATKN-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.62
Rot. Bonds3

About (1-chloro-2-phenylpropyl)carbamic acid

(1-chloro-2-phenylpropyl)carbamic acid (PubChem CID 70569655) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (1-chloro-2-phenylpropyl)carbamic acid.

Molecular Properties

Compound Name(1-chloro-2-phenylpropyl)carbamic acid
PubChem CID70569655
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(1-chloro-2-phenylpropyl)carbamic acid
SMILESCC(c1ccccc1)C(Cl)NC(=O)O
InChIInChI=1S/C10H12ClNO2/c1-7(9(11)12-10(13)14)8-5-3-2-4-6-8/h2-7,9,12H,1H3,(H,13,14)
InChIKeyIXOFYZMZYFATKN-UHFFFAOYSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-3-phenylbutanoate
CID 62225465
(2S)-N-benzhydryl-2-chloropropanamide
CID 2113355
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
2-methyl-3-phenyl-N-propan-2-ylbutanamide
CID 134975619
(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-phenylbutanoic acid
CID 176961834
2-methyl-3-phenylbutanoic acid
CID 29759
2-acetamido-3-phenylbutanoic acid
CID 14036079
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
2-chloro-N-(2-methyl-1-phenylpropyl)propanamide
CID 43346667
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-phenylpropyl)carbamic acid?
The IUPAC name of (1-chloro-2-phenylpropyl)carbamic acid (CID 70569655) is (1-chloro-2-phenylpropyl)carbamic acid.
What is the SMILES notation for (1-chloro-2-phenylpropyl)carbamic acid?
The canonical SMILES for (1-chloro-2-phenylpropyl)carbamic acid is CC(c1ccccc1)C(Cl)NC(=O)O.
What is the InChIKey of (1-chloro-2-phenylpropyl)carbamic acid?
The InChIKey is IXOFYZMZYFATKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-7(9(11)12-10(13)14)8-5-3-2-4-6-8/h2-7,9,12H,1H3,(H,13,14).
What are the key properties of (1-chloro-2-phenylpropyl)carbamic acid?
(1-chloro-2-phenylpropyl)carbamic acid has a molecular weight of 213.66 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-phenylpropyl)carbamic acid is sourced from PubChem (CID 70569655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).