1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea

C12H17N3O — CID 62699468

IUPAC1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
SMILESCN(Cc1ccc(N)cc1)C(=O)NC1CC1
InChIInChI=1S/C12H17N3O/c1-15(12(16)14-11-6-7-11)8-9-2-4-10(13)5-3-9/h2-5,11H,6-8,13H2,1H3,(H,14,16)
InChIKeyTZTSUCTZSUINRU-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.57
Rot. Bonds3

About 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea

1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea (PubChem CID 62699468) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
PubChem CID62699468
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
SMILESCN(Cc1ccc(N)cc1)C(=O)NC1CC1
InChIInChI=1S/C12H17N3O/c1-15(12(16)14-11-6-7-11)8-9-2-4-10(13)5-3-9/h2-5,11H,6-8,13H2,1H3,(H,14,16)
InChIKeyTZTSUCTZSUINRU-UHFFFAOYSA-N
XLogP1.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(4-aminophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 43458218
cis-(1R,3S)-3-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319397
1-(4-aminophenyl)-3-cyclopropyl-1-ethylurea
CID 63233875
3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 55457360
3-(4-aminophenyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylpropanamide
CID 61037277
3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
CID 97029971
1-[(4-cyanophenyl)methyl]-3-(4,4-difluorocyclohexyl)-1-methylurea
CID 132970927
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
CID 43458216
3-cyclopropyl-1-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 113095862
3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 49137205
1-benzyl-1-methyl-3-(oxolan-3-yl)urea
CID 115759352
4-[[(4-chloro-3-fluorophenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122023644

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea (CID 62699468) is 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea is CN(Cc1ccc(N)cc1)C(=O)NC1CC1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea?
The InChIKey is TZTSUCTZSUINRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15(12(16)14-11-6-7-11)8-9-2-4-10(13)5-3-9/h2-5,11H,6-8,13H2,1H3,(H,14,16).
What are the key properties of 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea?
1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea has a molecular weight of 219.29 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea is sourced from PubChem (CID 62699468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).