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

C16H25N3O — CID 107654538

IUPAC1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea
SMILESCC1CCCC(CN)(NC(=O)NCc2ccccc2)C1
InChIInChI=1S/C16H25N3O/c1-13-6-5-9-16(10-13,12-17)19-15(20)18-11-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12,17H2,1H3,(H2,18,19,20)
InChIKeyCQGCJWDEJFOMAM-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.39
Rot. Bonds4

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

1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea (PubChem CID 107654538) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea.

Molecular Properties

Compound Name1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea
PubChem CID107654538
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea
SMILESCC1CCCC(CN)(NC(=O)NCc2ccccc2)C1
InChIInChI=1S/C16H25N3O/c1-13-6-5-9-16(10-13,12-17)19-15(20)18-11-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12,17H2,1H3,(H2,18,19,20)
InChIKeyCQGCJWDEJFOMAM-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)-4-methylcyclohexyl]-3-benzylurea
CID 107653310
methyl N-[1-(aminomethyl)-3-methylcyclohexyl]carbamate
CID 63766942
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-ethoxybenzamide
CID 63754045
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431
N-[1-(aminomethyl)-3-methylcyclohexyl]-4-propan-2-ylbenzamide
CID 63756015
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-methylpropanamide
CID 63753681
1-(benzylcarbamoylamino)-2-methylcyclohexane-1-carboxylic acid
CID 16788652
[1-(benzylamino)-4-methylcycloheptyl]methanol
CID 65085339
[1-(benzylamino)-3-methylcyclopentyl]methanol
CID 64515748
1-(benzylamino)-4-methylcycloheptane-1-carboxamide
CID 65084787
(2R,3R,7S)-2-N,3-N-dibenzyl-7-methyl-1,4-dioxaspiro[4.14]nonadecane-2,3-dicarboxamide
CID 11455610
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-hydroxy-4-methylbenzamide
CID 63754048

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea?
The IUPAC name of 1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea (CID 107654538) is 1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea.
What is the SMILES notation for 1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea?
The canonical SMILES for 1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea is CC1CCCC(CN)(NC(=O)NCc2ccccc2)C1.
What is the InChIKey of 1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea?
The InChIKey is CQGCJWDEJFOMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-6-5-9-16(10-13,12-17)19-15(20)18-11-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(aminomethyl)-3-methylcyclohexyl]-3-benzylurea?
1-[1-(aminomethyl)-3-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)-3-methylcyclohexyl]-3-benzylurea is sourced from PubChem (CID 107654538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).