1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea

C13H21N3O — CID 43132978

IUPAC1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C13H21N3O/c1-10(2)7-8-15-13(17)16-12-5-3-11(9-14)4-6-12/h3-6,10H,7-9,14H2,1-2H3,(H2,15,16,17)
InChIKeyATZPAMCPOVKWEP-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.31
Rot. Bonds5

About 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea

1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea (PubChem CID 43132978) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea
PubChem CID43132978
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C13H21N3O/c1-10(2)7-8-15-13(17)16-12-5-3-11(9-14)4-6-12/h3-6,10H,7-9,14H2,1-2H3,(H2,15,16,17)
InChIKeyATZPAMCPOVKWEP-UHFFFAOYSA-N
XLogP2.31
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
5-[[4-(aminomethyl)phenyl]carbamoylamino]pentanamide
CID 106238546
2-[2-[[4-(aminomethyl)phenyl]carbamoylamino]ethoxy]acetamide
CID 106238550
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfinyl)propanamide
CID 107767477
1-[4-(aminomethyl)phenyl]-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea
CID 72845678
N-[4-(aminomethyl)phenyl]-2-(3-methylbutylsulfonyl)propanamide
CID 107767414
N-[4-(aminomethyl)phenyl]-2-[methyl(3-methylbutyl)amino]propanamide
CID 61425557
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
4-[(4-ethylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838166
1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927
1-[4-(aminomethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 43617199
1,3-bis(3-methylbutyl)urea
CID 22563958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea (CID 43132978) is 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea is CC(C)CCNC(=O)Nc1ccc(CN)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea?
The InChIKey is ATZPAMCPOVKWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)7-8-15-13(17)16-12-5-3-11(9-14)4-6-12/h3-6,10H,7-9,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea?
1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea has a molecular weight of 235.33 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 43132978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).