2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea

C17H29N3O — CID 70646192

IUPAC2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea
SMILESCC(C)(C)c1cc(CCCCN)cc(CCNC(N)=O)c1
InChIInChI=1S/C17H29N3O/c1-17(2,3)15-11-13(6-4-5-8-18)10-14(12-15)7-9-20-16(19)21/h10-12H,4-9,18H2,1-3H3,(H3,19,20,21)
InChIKeyKQAHOKHDEZTCJL-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.48
Rot. Bonds7

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

2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea (PubChem CID 70646192) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea
PubChem CID70646192
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea
SMILESCC(C)(C)c1cc(CCCCN)cc(CCNC(N)=O)c1
InChIInChI=1S/C17H29N3O/c1-17(2,3)15-11-13(6-4-5-8-18)10-14(12-15)7-9-20-16(19)21/h10-12H,4-9,18H2,1-3H3,(H3,19,20,21)
InChIKeyKQAHOKHDEZTCJL-UHFFFAOYSA-N
XLogP2.48
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.48
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-methylphenyl]ethylurea
CID 118527566
N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide
CID 70646193
4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine
CID 90210266
2-[3-(aminomethyl)-5-ethylphenyl]ethylurea
CID 70653786
4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine
CID 90210294
7-amino-N-[2-(4-tert-butylphenyl)ethyl]heptanamide
CID 119706715
4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine
CID 70645554
4-[3-tert-butyl-5-(3,3-dimethylbutan-2-yl)phenyl]butan-1-amine
CID 70646238
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
3-[3-tert-butyl-5-(3-hydroxypropyl)phenyl]propan-1-ol
CID 71150816
N-(3-aminopropyl)-5-(4-tert-butylphenyl)pentanamide
CID 119406266
3-(3,5-ditert-butylphenyl)propanamide
CID 58456414

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea?
The IUPAC name of 2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea (CID 70646192) is 2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea.
What is the SMILES notation for 2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea?
The canonical SMILES for 2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea is CC(C)(C)c1cc(CCCCN)cc(CCNC(N)=O)c1.
What is the InChIKey of 2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea?
The InChIKey is KQAHOKHDEZTCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-17(2,3)15-11-13(6-4-5-8-18)10-14(12-15)7-9-20-16(19)21/h10-12H,4-9,18H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea?
2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea has a molecular weight of 291.44 g/mol, XLogP of 2.48, 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-tert-butylphenyl]ethylurea is sourced from PubChem (CID 70646192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).