1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride

C12H20ClN3O — CID 163284843

IUPAC1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)NCCCCN)cc1.Cl
InChIInChI=1S/C12H19N3O.ClH/c1-10-4-6-11(7-5-10)15-12(16)14-9-3-2-8-13;/h4-7H,2-3,8-9,13H2,1H3,(H2,14,15,16);1H
InChIKeyNTDVJYASBUGDHL-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.28
Rot. Bonds5

About 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride

1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride (PubChem CID 163284843) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
PubChem CID163284843
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
SMILESCc1ccc(NC(=O)NCCCCN)cc1.Cl
InChIInChI=1S/C12H19N3O.ClH/c1-10-4-6-11(7-5-10)15-12(16)14-9-3-2-8-13;/h4-7H,2-3,8-9,13H2,1H3,(H2,14,15,16);1H
InChIKeyNTDVJYASBUGDHL-UHFFFAOYSA-N
XLogP2.28
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
1-(4-aminobutyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 55102555
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
1-[2-(methylamino)ethyl]-3-(4-methylphenyl)urea
CID 62659113
1-(4-amino-4-hydroxyiminobutyl)-3-(4-methylphenyl)urea
CID 76953357
1-[3-(diethylamino)propyl]-3-(4-methylphenyl)urea
CID 4604027
N-methyl-8-[(4-methylphenyl)carbamoylamino]-2-oxooctanamide
CID 70068338
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
N-(4-aminobutyl)-2-(4-methylphenyl)acetamide
CID 60895939
1-(2-aminoethyl)-3-[4-(methylamino)phenyl]urea
CID 59608955
1-[5,5-bis(4-fluorophenyl)pentyl]-3-(4-methylphenyl)urea
CID 159537469
N-(2-aminoethyl)-N'-(4-methylphenyl)oxamide
CID 43315800

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride?
The IUPAC name of 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride (CID 163284843) is 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride?
The canonical SMILES for 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride is Cc1ccc(NC(=O)NCCCCN)cc1.Cl.
What is the InChIKey of 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride?
The InChIKey is NTDVJYASBUGDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.ClH/c1-10-4-6-11(7-5-10)15-12(16)14-9-3-2-8-13;/h4-7H,2-3,8-9,13H2,1H3,(H2,14,15,16);1H.
What are the key properties of 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride?
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride is sourced from PubChem (CID 163284843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).