1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride

C9H13Cl2N3O — CID 174265599

IUPAC1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride
SMILESCl.NCc1ccc(N(CCl)C(N)=O)cc1
InChIInChI=1S/C9H12ClN3O.ClH/c10-6-13(9(12)14)8-3-1-7(5-11)2-4-8;/h1-4H,5-6,11H2,(H2,12,14);1H
InChIKeyHRQQYYIZQVDYSI-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.65
Rot. Bonds3

About 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride

1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride (PubChem CID 174265599) has the molecular formula C9H13Cl2N3O and a molecular weight of 250.13 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride
PubChem CID174265599
Molecular FormulaC9H13Cl2N3O
Molecular Weight250.13 g/mol
Exact Mass249.04
IUPAC Name1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride
SMILESCl.NCc1ccc(N(CCl)C(N)=O)cc1
InChIInChI=1S/C9H12ClN3O.ClH/c10-6-13(9(12)14)8-3-1-7(5-11)2-4-8;/h1-4H,5-6,11H2,(H2,12,14);1H
InChIKeyHRQQYYIZQVDYSI-UHFFFAOYSA-N
XLogP1.65
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-(aminomethyl)phenyl]-3,3-diethyl-1-propylurea
CID 79154788
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
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1-[3-(aminomethyl)phenyl]-1-fluorourea
CID 174941242
2-[4-(aminomethyl)-N-ethylanilino]acetamide
CID 43275827
N-[4-(aminomethyl)phenyl]-N-ethylhexanamide
CID 43275627
1-butyl-1-(4-ethylphenyl)urea
CID 45095409
4-(aminomethyl)-N,N-dimethylaniline;methane;dihydrochloride
CID 123134602
N-[4-(aminomethyl)phenyl]-2-methylpropanehydrazide
CID 174490101
N-[4-(aminomethyl)phenyl]-N,2-dipropylpentanamide
CID 82984391
N-[4-(aminomethyl)phenyl]-2-ethoxy-N-methylacetamide
CID 43275430
1-[4-(aminomethyl)phenyl]-2-(4-chlorophenyl)ethanone;hydrochloride
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N-[4-(aminomethyl)phenyl]-N,2-dimethylpropanamide
CID 28755580

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride (CID 174265599) is 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride is Cl.NCc1ccc(N(CCl)C(N)=O)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride?
The InChIKey is HRQQYYIZQVDYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O.ClH/c10-6-13(9(12)14)8-3-1-7(5-11)2-4-8;/h1-4H,5-6,11H2,(H2,12,14);1H.
What are the key properties of 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride?
1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride has a molecular weight of 250.13 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-1-(chloromethyl)urea;hydrochloride is sourced from PubChem (CID 174265599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).