1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea

C14H23N3O — CID 63926516

IUPAC1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea
SMILESCC(C)CCC(C)NC(=O)Nc1cccc(N)c1
InChIInChI=1S/C14H23N3O/c1-10(2)7-8-11(3)16-14(18)17-13-6-4-5-12(15)9-13/h4-6,9-11H,7-8,15H2,1-3H3,(H2,16,17,18)
InChIKeyKCYKQNOWAQUMFA-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.21
Rot. Bonds5

About 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea

1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea (PubChem CID 63926516) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea
PubChem CID63926516
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea
SMILESCC(C)CCC(C)NC(=O)Nc1cccc(N)c1
InChIInChI=1S/C14H23N3O/c1-10(2)7-8-11(3)16-14(18)17-13-6-4-5-12(15)9-13/h4-6,9-11H,7-8,15H2,1-3H3,(H2,16,17,18)
InChIKeyKCYKQNOWAQUMFA-UHFFFAOYSA-N
XLogP3.21
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63925725
1-[3-(1-aminoethyl)phenyl]-3-(6-methylheptan-2-yl)urea
CID 61471630
1-(3-aminophenyl)-3-octan-4-ylurea
CID 106026333
1-(3-aminophenyl)-3-(1-cyclohexylethyl)urea
CID 55069368
1-(3-aminophenyl)-3-(1-phenylpropyl)urea
CID 62304555
N-(5-methylhexan-2-yl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 86983414
(2S)-N-(3-aminophenyl)-2-methylbutanamide
CID 40788840
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
1-[3-(1-aminoethyl)phenyl]-3-(4-methylpentan-2-yl)urea
CID 61341307
2-amino-N-(3-aminophenyl)propanamide
CID 110478892

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea?
The IUPAC name of 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea (CID 63926516) is 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea?
The canonical SMILES for 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea is CC(C)CCC(C)NC(=O)Nc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea?
The InChIKey is KCYKQNOWAQUMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)7-8-11(3)16-14(18)17-13-6-4-5-12(15)9-13/h4-6,9-11H,7-8,15H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea?
1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea has a molecular weight of 249.36 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-(5-methylhexan-2-yl)urea is sourced from PubChem (CID 63926516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).