1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea

C14H21N3O — CID 110491079

IUPAC1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NC1(c2ccccc2N)CC1
InChIInChI=1S/C14H21N3O/c1-3-10(2)16-13(18)17-14(8-9-14)11-6-4-5-7-12(11)15/h4-7,10H,3,8-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyLWZQTVDCWRKBCA-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.36
Rot. Bonds4

About 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea

1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea (PubChem CID 110491079) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea.

Molecular Properties

Compound Name1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea
PubChem CID110491079
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NC1(c2ccccc2N)CC1
InChIInChI=1S/C14H21N3O/c1-3-10(2)16-13(18)17-14(8-9-14)11-6-4-5-7-12(11)15/h4-7,10H,3,8-9,15H2,1-2H3,(H2,16,17,18)
InChIKeyLWZQTVDCWRKBCA-UHFFFAOYSA-N
XLogP2.36
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.36
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

2-[[1-(2-aminophenyl)cyclopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 110491055
1-butan-2-yl-3-[1-(4-fluorophenyl)cyclopentyl]urea
CID 110490855
1-benzyl-3-butan-2-ylurea
CID 10512480
2-methoxy-N-[1-(2-methylphenyl)cyclopropyl]butanamide
CID 131913167
N-butan-2-yl-1-(phenylcarbamoylamino)cyclohexane-1-carboxamide
CID 3221292
2-(2-amino-N-[2-(butan-2-ylamino)-2-oxoethyl]anilino)acetic acid
CID 63118776
2-[(1-phenylcyclopentyl)carbamoylamino]propanoic acid
CID 110490888
1-butan-2-yl-3-(2-sulfanylphenyl)urea
CID 108886298
2-amino-6-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide
CID 174193126
3-[[2-(2-aminophenyl)acetyl]amino]-N-butan-2-ylpropanamide
CID 61140780
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride
CID 120609968

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea?
The IUPAC name of 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea (CID 110491079) is 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea.
What is the SMILES notation for 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea?
The canonical SMILES for 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea is CCC(C)NC(=O)NC1(c2ccccc2N)CC1.
What is the InChIKey of 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea?
The InChIKey is LWZQTVDCWRKBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-10(2)16-13(18)17-14(8-9-14)11-6-4-5-7-12(11)15/h4-7,10H,3,8-9,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea?
1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea has a molecular weight of 247.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminophenyl)cyclopropyl]-3-butan-2-ylurea is sourced from PubChem (CID 110491079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).