1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea

C11H14N4O — CID 108864734

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea
SMILESN#CCNC(=O)NCc1cccc(CN)c1
InChIInChI=1S/C11H14N4O/c12-4-5-14-11(16)15-8-10-3-1-2-9(6-10)7-13/h1-3,6H,5,7-8,13H2,(H2,14,15,16)
InChIKeyOXMIVGSINSTOHB-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.47
Rot. Bonds4

About 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea

1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea (PubChem CID 108864734) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea
PubChem CID108864734
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea
SMILESN#CCNC(=O)NCc1cccc(CN)c1
InChIInChI=1S/C11H14N4O/c12-4-5-14-11(16)15-8-10-3-1-2-9(6-10)7-13/h1-3,6H,5,7-8,13H2,(H2,14,15,16)
InChIKeyOXMIVGSINSTOHB-UHFFFAOYSA-N
XLogP0.47
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea
CID 108899439
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
CID 159960728
1-[[3-(aminomethyl)phenyl]methyl]-3-(2-iodophenyl)urea
CID 108868945
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892925
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
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
N-[[3-(aminomethyl)phenyl]methyl]prop-1-en-2-amine
CID 20647301
1-methyl-3-[[3-(methylaminomethyl)phenyl]methyl]urea
CID 23563356

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea (CID 108864734) is 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea is N#CCNC(=O)NCc1cccc(CN)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea?
The InChIKey is OXMIVGSINSTOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c12-4-5-14-11(16)15-8-10-3-1-2-9(6-10)7-13/h1-3,6H,5,7-8,13H2,(H2,14,15,16).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea?
1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea has a molecular weight of 218.26 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea is sourced from PubChem (CID 108864734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).