4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid

C18H21NO3 — CID 91257904

IUPAC4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid
SMILESCc1ccccc1Oc1ccccc1CCCCNC(=O)O
InChIInChI=1S/C18H21NO3/c1-14-8-2-4-11-16(14)22-17-12-5-3-9-15(17)10-6-7-13-19-18(20)21/h2-5,8-9,11-12,19H,6-7,10,13H2,1H3,(H,20,21)
InChIKeyMYHLXZRWVQZWOS-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.38
Rot. Bonds7

About 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid

4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid (PubChem CID 91257904) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid.

Molecular Properties

Compound Name4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid
PubChem CID91257904
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid
SMILESCc1ccccc1Oc1ccccc1CCCCNC(=O)O
InChIInChI=1S/C18H21NO3/c1-14-8-2-4-11-16(14)22-17-12-5-3-9-15(17)10-6-7-13-19-18(20)21/h2-5,8-9,11-12,19H,6-7,10,13H2,1H3,(H,20,21)
InChIKeyMYHLXZRWVQZWOS-UHFFFAOYSA-N
XLogP4.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) N-[6-[(2-methylphenoxy)carbonylamino]hexyl]carbamate
CID 4683579
(2S)-N-[3-(2-methoxyphenyl)propyl]-2-(2-methylphenoxy)propanamide
CID 92685168
3-[2-(2-amino-3-methylbutoxy)phenyl]propylcarbamic acid
CID 141201357
4-amino-N-[[2-(2-methylphenoxy)phenyl]methyl]butanamide
CID 119320252
8-phenyloctylcarbamic acid
CID 90271205
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
2-(2-methylphenoxy)-N-pentylacetamide
CID 110756249
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
1-amino-N-[[2-(2-methylphenoxy)phenyl]methyl]cyclopropane-1-carboxamide
CID 119777807
1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea
CID 110661390
3-amino-2-methyl-N-[[2-(2-methylphenoxy)phenyl]methyl]butanamide
CID 120500571

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid?
The IUPAC name of 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid (CID 91257904) is 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid.
What is the SMILES notation for 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid?
The canonical SMILES for 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid is Cc1ccccc1Oc1ccccc1CCCCNC(=O)O.
What is the InChIKey of 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid?
The InChIKey is MYHLXZRWVQZWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-14-8-2-4-11-16(14)22-17-12-5-3-9-15(17)10-6-7-13-19-18(20)21/h2-5,8-9,11-12,19H,6-7,10,13H2,1H3,(H,20,21).
What are the key properties of 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid?
4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid has a molecular weight of 299.37 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenoxy)phenyl]butylcarbamic acid is sourced from PubChem (CID 91257904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).