1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea

C13H21N3O — CID 43133022

IUPAC1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea
SMILESCCC(C)(C)NC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C13H21N3O/c1-4-13(2,3)16-12(17)15-11-7-5-6-10(8-11)9-14/h5-8H,4,9,14H2,1-3H3,(H2,15,16,17)
InChIKeyGDIWKIXRYRFWGJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.46
Rot. Bonds4

About 1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea

1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea (PubChem CID 43133022) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea
PubChem CID43133022
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea
SMILESCCC(C)(C)NC(=O)Nc1cccc(CN)c1
InChIInChI=1S/C13H21N3O/c1-4-13(2,3)16-12(17)15-11-7-5-6-10(8-11)9-14/h5-8H,4,9,14H2,1-3H3,(H2,15,16,17)
InChIKeyGDIWKIXRYRFWGJ-UHFFFAOYSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
1-[3-(aminomethyl)phenyl]-3-(dimethylamino)urea
CID 83017155
1-[3-(aminomethyl)phenyl]-3-(4-methylphenyl)urea
CID 43245991
1-[3-(aminomethyl)phenyl]-3-[(4-ethylphenyl)methyl]urea
CID 106900402
1-[3-(aminomethyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 107654075
1-[3-(aminomethyl)phenyl]-3-hexan-2-ylurea
CID 62200638
3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076935
1-(2-methylbutan-2-yl)-3-[3-[1-(propylamino)ethyl]phenyl]urea
CID 61340529
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
1-[3-(aminomethyl)phenyl]-3-(3,4-dichlorophenyl)urea
CID 63254565
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea (CID 43133022) is 1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea is CCC(C)(C)NC(=O)Nc1cccc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea?
The InChIKey is GDIWKIXRYRFWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-13(2,3)16-12(17)15-11-7-5-6-10(8-11)9-14/h5-8H,4,9,14H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea?
1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea has a molecular weight of 235.33 g/mol, XLogP of 2.46, 4 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-(2-methylbutan-2-yl)urea is sourced from PubChem (CID 43133022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).