1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine

C18H29N — CID 105004229

IUPAC1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1ccccc1C(C)(C)C
InChIInChI=1S/C18H29N/c1-7-12-19-17(13-14(2)3)15-10-8-9-11-16(15)18(4,5)6/h8-11,17,19H,2,7,12-13H2,1,3-6H3
InChIKeyVUYNMJYPCLMPIS-UHFFFAOYSA-N
MW259.44 g/mol
LogP4.99
Rot. Bonds6

About 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine

1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine (PubChem CID 105004229) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine
PubChem CID105004229
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Name1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1ccccc1C(C)(C)C
InChIInChI=1S/C18H29N/c1-7-12-19-17(13-14(2)3)15-10-8-9-11-16(15)18(4,5)6/h8-11,17,19H,2,7,12-13H2,1,3-6H3
InChIKeyVUYNMJYPCLMPIS-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-iodophenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105003795
1-(2-tert-butylphenyl)-N-propylpentan-1-amine
CID 115832932
N-[1-(2-tert-butylphenyl)-2-cyclopropylethyl]propan-1-amine
CID 104986526
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
CID 79177611
1-(2,5-dibromophenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105003992
1-(2-methoxyphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114474078
3-methyl-1-(5-methylfuran-2-yl)-N-propylbut-3-en-1-amine
CID 105004178
1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004182
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79178039
3-methyl-N-propyl-1-quinoxalin-2-ylbut-3-en-1-amine
CID 107357266
3-methoxy-3-methyl-N-propyl-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 103026863
1-(5-ethylfuran-2-yl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004037

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine (CID 105004229) is 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine is C=C(C)CC(NCCC)c1ccccc1C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine?
The InChIKey is VUYNMJYPCLMPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N/c1-7-12-19-17(13-14(2)3)15-10-8-9-11-16(15)18(4,5)6/h8-11,17,19H,2,7,12-13H2,1,3-6H3.
What are the key properties of 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine?
1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine has a molecular weight of 259.44 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-3-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 105004229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).