1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea

C15H23N3O2 — CID 83028430

IUPAC1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea
SMILESCC1(C)CC(NC(=O)Nc2cccc(CN)c2)CCO1
InChIInChI=1S/C15H23N3O2/c1-15(2)9-13(6-7-20-15)18-14(19)17-12-5-3-4-11(8-12)10-16/h3-5,8,13H,6-7,9-10,16H2,1-2H3,(H2,17,18,19)
InChIKeyBNPNEANORVLPIT-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.22
Rot. Bonds3

About 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea

1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea (PubChem CID 83028430) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea
PubChem CID83028430
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea
SMILESCC1(C)CC(NC(=O)Nc2cccc(CN)c2)CCO1
InChIInChI=1S/C15H23N3O2/c1-15(2)9-13(6-7-20-15)18-14(19)17-12-5-3-4-11(8-12)10-16/h3-5,8,13H,6-7,9-10,16H2,1-2H3,(H2,17,18,19)
InChIKeyBNPNEANORVLPIT-UHFFFAOYSA-N
XLogP2.22
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea
CID 64732542
1-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)urea
CID 3688648
1-[3-(aminomethyl)phenyl]-3-(3-methoxycyclobutyl)urea
CID 114120074
1-[3-(aminomethyl)phenyl]-3-(3,4-dimethylcyclohexyl)urea
CID 64743523
2-[2-(aminomethyl)phenyl]-N-(2,2-dimethyloxan-4-yl)acetamide
CID 83028620
2-amino-N-(2,2-dimethyloxan-4-yl)-4-phenylbutanamide
CID 114929283
3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
1-(2,2-dimethyloxan-4-yl)-3-(6-methyl-2-pyridinyl)urea
CID 75507988
1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea
CID 143698513
2-[(2,2-dimethyloxan-4-yl)carbamoylamino]benzoic acid
CID 83034494
1-[3-(aminomethyl)phenyl]-3-(2-ethylcyclohexyl)urea
CID 61468180
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea (CID 83028430) is 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea is CC1(C)CC(NC(=O)Nc2cccc(CN)c2)CCO1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea?
The InChIKey is BNPNEANORVLPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2)9-13(6-7-20-15)18-14(19)17-12-5-3-4-11(8-12)10-16/h3-5,8,13H,6-7,9-10,16H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea?
1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea has a molecular weight of 277.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea is sourced from PubChem (CID 83028430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).