1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea

C14H23N3O — CID 62200638

IUPAC1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea
SMILESCCCCC(C)NC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C14H23N3O/c1-3-4-6-11(2)16-14(18)17-13-8-5-7-12(9-13)10-15/h5,7-9,11H,3-4,6,10,15H2,1-2H3,(H2,16,17,18)
InChIKeyICVVIHKETSKBCI-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.85
Rot. Bonds6

About 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea

1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea (PubChem CID 62200638) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea
PubChem CID62200638
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea
SMILESCCCCC(C)NC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C14H23N3O/c1-3-4-6-11(2)16-14(18)17-13-8-5-7-12(9-13)10-15/h5,7-9,11H,3-4,6,10,15H2,1-2H3,(H2,16,17,18)
InChIKeyICVVIHKETSKBCI-UHFFFAOYSA-N
XLogP2.85
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea
CID 61478879
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
1-[3-(aminomethyl)phenyl]-3-(1-imidazol-1-ylpropan-2-yl)urea
CID 61481054
1-[(2R)-heptan-2-yl]-3-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 94784827
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
N-[3-(aminomethyl)phenyl]-2-pentylsulfonylpropanamide
CID 107766724
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
1-(1-aminohexan-2-yl)-3-(3-fluorophenyl)urea
CID 80696545
1-[3-(aminomethyl)phenyl]-3-(dimethylamino)urea
CID 83017155
1-[3-(aminomethyl)phenyl]-3-(4-methylphenyl)urea
CID 43245991
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea (CID 62200638) is 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea is CCCCC(C)NC(=O)Nc1cccc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea?
The InChIKey is ICVVIHKETSKBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-4-6-11(2)16-14(18)17-13-8-5-7-12(9-13)10-15/h5,7-9,11H,3-4,6,10,15H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea?
1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea has a molecular weight of 249.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea is sourced from PubChem (CID 62200638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).