1-[3-(aminomethyl)phenyl]-3-iminourea

C8H10N4O — CID 143272667

IUPAC1-[3-(aminomethyl)phenyl]-3-iminourea
SMILES[H]/N=N/C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C8H10N4O/c9-5-6-2-1-3-7(4-6)11-8(13)12-10/h1-4,10H,5,9H2,(H,11,13)/b12-10+
InChIKeyVBXYBBXWWMWKAP-ZRDIBKRKSA-N
MW178.20 g/mol
LogP1.71
Rot. Bonds2

About 1-[3-(aminomethyl)phenyl]-3-iminourea

1-[3-(aminomethyl)phenyl]-3-iminourea (PubChem CID 143272667) has the molecular formula C8H10N4O and a molecular weight of 178.20 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3-iminourea.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-3-iminourea
PubChem CID143272667
Molecular FormulaC8H10N4O
Molecular Weight178.20 g/mol
Exact Mass178.09
IUPAC Name1-[3-(aminomethyl)phenyl]-3-iminourea
SMILES[H]/N=N/C(=O)Nc1cccc(CN)c1
InChIInChI=1S/C8H10N4O/c9-5-6-2-1-3-7(4-6)11-8(13)12-10/h1-4,10H,5,9H2,(H,11,13)/b12-10+
InChIKeyVBXYBBXWWMWKAP-ZRDIBKRKSA-N
XLogP1.71
TPSA91.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(aminomethyl)phenyl]-3-(3-carbamimidoylphenyl)urea
CID 143111767
N-[3-(aminomethyl)phenyl]acetamide;hydrochloride
CID 2760945
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
N-[3-(aminomethyl)phenyl]-2-phenoxyacetamide
CID 16781265
N-[3-(aminomethyl)phenyl]-2-methylpropanamide
CID 16773966
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364
2-amino-N-[3-(aminomethyl)phenyl]propanamide
CID 62070130
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
CID 110481799
(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
CID 155104878
N-[3-(aminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 155822223
1-[3-(aminomethyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 107654075
1-[3-(aminomethyl)phenyl]-3-(dimethylamino)urea
CID 83017155

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-3-iminourea?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-3-iminourea (CID 143272667) is 1-[3-(aminomethyl)phenyl]-3-iminourea.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-3-iminourea?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3-iminourea is [H]/N=N/C(=O)Nc1cccc(CN)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-3-iminourea?
The InChIKey is VBXYBBXWWMWKAP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C8H10N4O/c9-5-6-2-1-3-7(4-6)11-8(13)12-10/h1-4,10H,5,9H2,(H,11,13)/b12-10+.
What are the key properties of 1-[3-(aminomethyl)phenyl]-3-iminourea?
1-[3-(aminomethyl)phenyl]-3-iminourea has a molecular weight of 178.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-3-iminourea is sourced from PubChem (CID 143272667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).