1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea

C17H20ClN3O — CID 108901405

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
SMILESNCc1cccc(CNC(=O)NCCc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClN3O/c18-16-6-2-3-13(10-16)7-8-20-17(22)21-12-15-5-1-4-14(9-15)11-19/h1-6,9-10H,7-8,11-12,19H2,(H2,20,21,22)
InChIKeyLHVQHHVEDILFQY-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.84
Rot. Bonds6

About 1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea

1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea (PubChem CID 108901405) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
PubChem CID108901405
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
SMILESNCc1cccc(CNC(=O)NCCc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClN3O/c18-16-6-2-3-13(10-16)7-8-20-17(22)21-12-15-5-1-4-14(9-15)11-19/h1-6,9-10H,7-8,11-12,19H2,(H2,20,21,22)
InChIKeyLHVQHHVEDILFQY-UHFFFAOYSA-N
XLogP2.84
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
CID 110307179
2-(3-chlorophenyl)ethylurea
CID 127513466
1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
CID 159960728
2-[2-(aminomethyl)phenyl]-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 81313061
1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108901546
1-N-[2-(3-chlorophenyl)ethyl]-1-N'-[(4-chlorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976073
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
N-[2-(3-chlorophenyl)ethyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 108984728
1-[(3-chlorophenyl)methyl]-3-(4-methoxybutyl)urea
CID 47217383
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
CID 108901434
1-[2-(3,5-dichlorophenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 60591409

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea (CID 108901405) is 1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea is NCc1cccc(CNC(=O)NCCc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea?
The InChIKey is LHVQHHVEDILFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c18-16-6-2-3-13(10-16)7-8-20-17(22)21-12-15-5-1-4-14(9-15)11-19/h1-6,9-10H,7-8,11-12,19H2,(H2,20,21,22).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea?
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea has a molecular weight of 317.82 g/mol, XLogP of 2.84, 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]methyl]-3-[2-(3-chlorophenyl)ethyl]urea is sourced from PubChem (CID 108901405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).