1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea

C16H25N3O — CID 107653310

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea
SMILESCC1CCC(CN)(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C16H25N3O/c1-13-7-9-16(12-17,10-8-13)19-15(20)18-11-14-5-3-2-4-6-14/h2-6,13H,7-12,17H2,1H3,(H2,18,19,20)
InChIKeyXYRJPHRYVVFCFW-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.39
Rot. Bonds4

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea

1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea (PubChem CID 107653310) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea
PubChem CID107653310
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea
SMILESCC1CCC(CN)(NC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C16H25N3O/c1-13-7-9-16(12-17,10-8-13)19-15(20)18-11-14-5-3-2-4-6-14/h2-6,13H,7-12,17H2,1H3,(H2,18,19,20)
InChIKeyXYRJPHRYVVFCFW-UHFFFAOYSA-N
XLogP2.39
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea
CID 107654538
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431
2-[1-(benzylamino)-4-methylcyclohexyl]acetic acid
CID 83693626
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-methylphenyl)acetamide
CID 63767805
1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 16788652
N-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybenzamide
CID 63765152
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-ethoxybenzamide
CID 63765711
N-[1-(aminomethyl)-4-methylcyclohexyl]-2,3-dimethylbenzamide
CID 63766094
1-(aminomethyl)-N-benzyl-3,4-dimethylcyclohexan-1-amine
CID 65384214
N-[1-(aminomethyl)-4-methylcyclohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 63767439
1-ethyl-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62525823
[1-(benzylamino)-3-methylcyclopentyl]methanol
CID 64515748

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea (CID 107653310) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea is CC1CCC(CN)(NC(=O)NCc2ccccc2)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea?
The InChIKey is XYRJPHRYVVFCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-7-9-16(12-17,10-8-13)19-15(20)18-11-14-5-3-2-4-6-14/h2-6,13H,7-12,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea?
1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea has a molecular weight of 275.40 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-3-benzylurea is sourced from PubChem (CID 107653310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).