2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea

C14H23N3O — CID 118527566

IUPAC2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea
SMILESCc1cc(CCCCN)cc(CCNC(N)=O)c1
InChIInChI=1S/C14H23N3O/c1-11-8-12(4-2-3-6-15)10-13(9-11)5-7-17-14(16)18/h8-10H,2-7,15H2,1H3,(H3,16,17,18)
InChIKeyQVJAEYQMADDWTN-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.49
Rot. Bonds7

About 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea

2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea (PubChem CID 118527566) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea
PubChem CID118527566
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea
SMILESCc1cc(CCCCN)cc(CCNC(N)=O)c1
InChIInChI=1S/C14H23N3O/c1-11-8-12(4-2-3-6-15)10-13(9-11)5-7-17-14(16)18/h8-10H,2-7,15H2,1H3,(H3,16,17,18)
InChIKeyQVJAEYQMADDWTN-UHFFFAOYSA-N
XLogP1.49
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.49
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

2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea
CID 70646192
2-[3-(aminomethyl)-5-ethylphenyl]ethylurea
CID 70653786
4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine
CID 118527567
2-(4-methoxy-3,5-dimethylphenyl)ethylurea
CID 115168574
1-[2-(3,5-dimethylphenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111453218
3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide
CID 118527407
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958
4-(2,4,6-trimethylphenyl)butan-1-amine
CID 19966399
4-(3-cyclopropyl-5-methylphenyl)butan-1-amine
CID 66581588
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
[3-(4-aminobutyl)-5-ethylphenyl]methanol
CID 70653560
3-(3-chloro-5-methylphenyl)propan-1-amine
CID 83696794

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea?
The IUPAC name of 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea (CID 118527566) is 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea.
What is the SMILES notation for 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea?
The canonical SMILES for 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea is Cc1cc(CCCCN)cc(CCNC(N)=O)c1.
What is the InChIKey of 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea?
The InChIKey is QVJAEYQMADDWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-11-8-12(4-2-3-6-15)10-13(9-11)5-7-17-14(16)18/h8-10H,2-7,15H2,1H3,(H3,16,17,18).
What are the key properties of 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea?
2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea has a molecular weight of 249.36 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea is sourced from PubChem (CID 118527566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).