1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea

C13H21N3O — CID 43589459

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCc1cccc(CN)c1
InChIInChI=1S/C13H21N3O/c1-13(2,3)16-12(17)15-9-11-6-4-5-10(7-11)8-14/h4-7H,8-9,14H2,1-3H3,(H2,15,16,17)
InChIKeyVCAYABPHLUOWDQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.74
Rot. Bonds3

About 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea

1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea (PubChem CID 43589459) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
PubChem CID43589459
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCc1cccc(CN)c1
InChIInChI=1S/C13H21N3O/c1-13(2,3)16-12(17)15-9-11-6-4-5-10(7-11)8-14/h4-7H,8-9,14H2,1-3H3,(H2,15,16,17)
InChIKeyVCAYABPHLUOWDQ-UHFFFAOYSA-N
XLogP1.74
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea
CID 108864734
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea
CID 108899439
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108896929
1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
CID 159960728
N-[[3-(aminomethyl)phenyl]methyl]prop-1-en-2-amine
CID 20647301
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892925
1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea
CID 108870136
1-[[3-(aminomethyl)phenyl]methyl]-3-(2-iodophenyl)urea
CID 108868945

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea (CID 43589459) is 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea is CC(C)(C)NC(=O)NCc1cccc(CN)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea?
The InChIKey is VCAYABPHLUOWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(2,3)16-12(17)15-9-11-6-4-5-10(7-11)8-14/h4-7H,8-9,14H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea?
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea has a molecular weight of 235.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea is sourced from PubChem (CID 43589459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).