1-phenylhexylcarbamic acid

C13H19NO2 — CID 21477897

IUPAC1-phenylhexylcarbamic acid
SMILESCCCCCC(NC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-3-5-10-12(14-13(15)16)11-8-6-4-7-9-11/h4,6-9,12,14H,2-3,5,10H2,1H3,(H,15,16)
InChIKeyAAMUUMKHJFOGPE-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.58
Rot. Bonds6

About 1-phenylhexylcarbamic acid

1-phenylhexylcarbamic acid (PubChem CID 21477897) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-phenylhexylcarbamic acid.

Molecular Properties

Compound Name1-phenylhexylcarbamic acid
PubChem CID21477897
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-phenylhexylcarbamic acid
SMILESCCCCCC(NC(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-2-3-5-10-12(14-13(15)16)11-8-6-4-7-9-11/h4,6-9,12,14H,2-3,5,10H2,1H3,(H,15,16)
InChIKeyAAMUUMKHJFOGPE-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081
(5-amino-1-phenylpentyl)carbamic acid
CID 121416369
(4-amino-1-phenylbutyl)carbamic acid
CID 121416370
1-phenylhexylthiourea
CID 122437154
1-(4-nitrophenyl)dodecylcarbamic acid
CID 170428309
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]tetradecylcarbamic acid
CID 18184028
(3-methoxy-1-phenylpropyl)carbamic acid
CID 67224649
6-oxo-N-[(1R)-1-phenylhexyl]-1H-pyridazine-3-carboxamide
CID 95153673
N-(1-phenylheptyl)pyridine-3-carboxamide
CID 54544628
3-(1-phenylhexylamino)-N-propan-2-ylpropanamide
CID 115709150
[(1S)-1-phenyldecyl]hydrazine
CID 124596381

Frequently Asked Questions

What is the IUPAC name of 1-phenylhexylcarbamic acid?
The IUPAC name of 1-phenylhexylcarbamic acid (CID 21477897) is 1-phenylhexylcarbamic acid.
What is the SMILES notation for 1-phenylhexylcarbamic acid?
The canonical SMILES for 1-phenylhexylcarbamic acid is CCCCCC(NC(=O)O)c1ccccc1.
What is the InChIKey of 1-phenylhexylcarbamic acid?
The InChIKey is AAMUUMKHJFOGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-3-5-10-12(14-13(15)16)11-8-6-4-7-9-11/h4,6-9,12,14H,2-3,5,10H2,1H3,(H,15,16).
What are the key properties of 1-phenylhexylcarbamic acid?
1-phenylhexylcarbamic acid has a molecular weight of 221.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylhexylcarbamic acid is sourced from PubChem (CID 21477897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).