1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea

C12H19N3O — CID 103110640

IUPAC1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea
SMILESCc1c(N)cccc1CNC(=O)NC(C)C
InChIInChI=1S/C12H19N3O/c1-8(2)15-12(16)14-7-10-5-4-6-11(13)9(10)3/h4-6,8H,7,13H2,1-3H3,(H2,14,15,16)
InChIKeyFCGOIZKAACZEOY-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.78
Rot. Bonds3

About 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea

1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea (PubChem CID 103110640) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea
PubChem CID103110640
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea
SMILESCc1c(N)cccc1CNC(=O)NC(C)C
InChIInChI=1S/C12H19N3O/c1-8(2)15-12(16)14-7-10-5-4-6-11(13)9(10)3/h4-6,8H,7,13H2,1-3H3,(H2,14,15,16)
InChIKeyFCGOIZKAACZEOY-UHFFFAOYSA-N
XLogP1.78
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea (CID 103110640) is 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea is Cc1c(N)cccc1CNC(=O)NC(C)C.
What is the InChIKey of 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea?
The InChIKey is FCGOIZKAACZEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-8(2)15-12(16)14-7-10-5-4-6-11(13)9(10)3/h4-6,8H,7,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea?
1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 221.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-2-methylphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 103110640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).