1-amino-3-[(4-chlorophenyl)methyl]urea

C8H10ClN3O — CID 43163863

IUPAC1-amino-3-[(4-chlorophenyl)methyl]urea
SMILESNNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3O/c9-7-3-1-6(2-4-7)5-11-8(13)12-10/h1-4H,5,10H2,(H2,11,12,13)
InChIKeyASLCMAGECHMPBO-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.01
Rot. Bonds2

About 1-amino-3-[(4-chlorophenyl)methyl]urea

1-amino-3-[(4-chlorophenyl)methyl]urea (PubChem CID 43163863) has the molecular formula C8H10ClN3O and a molecular weight of 199.64 g/mol. Its IUPAC name is 1-amino-3-[(4-chlorophenyl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(4-chlorophenyl)methyl]urea
PubChem CID43163863
Molecular FormulaC8H10ClN3O
Molecular Weight199.64 g/mol
Exact Mass199.05
IUPAC Name1-amino-3-[(4-chlorophenyl)methyl]urea
SMILESNNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3O/c9-7-3-1-6(2-4-7)5-11-8(13)12-10/h1-4H,5,10H2,(H2,11,12,13)
InChIKeyASLCMAGECHMPBO-UHFFFAOYSA-N
XLogP1.01
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(aminomethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea;hydrochloride
CID 166173336
CID 90968513
CID 90968513
1-amino-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 115192598
1-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)urea
CID 60968991
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210
1-[(4-chlorophenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 38949051
1-(4-amino-3-chlorophenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108899226
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
3-[(4-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanamide
CID 56813966
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 115192674

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-chlorophenyl)methyl]urea?
The IUPAC name of 1-amino-3-[(4-chlorophenyl)methyl]urea (CID 43163863) is 1-amino-3-[(4-chlorophenyl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(4-chlorophenyl)methyl]urea?
The canonical SMILES for 1-amino-3-[(4-chlorophenyl)methyl]urea is NNC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-amino-3-[(4-chlorophenyl)methyl]urea?
The InChIKey is ASLCMAGECHMPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3O/c9-7-3-1-6(2-4-7)5-11-8(13)12-10/h1-4H,5,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-[(4-chlorophenyl)methyl]urea?
1-amino-3-[(4-chlorophenyl)methyl]urea has a molecular weight of 199.64 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-chlorophenyl)methyl]urea is sourced from PubChem (CID 43163863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).