1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine

C18H29NO — CID 105163105

IUPAC1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1ccc(OCCCC)cc1
InChIInChI=1S/C18H29NO/c1-5-7-13-20-17-10-8-16(9-11-17)18(14-15(3)4)19-12-6-2/h8-11,18-19H,3,5-7,12-14H2,1-2,4H3
InChIKeyQLIOHPFGFNCISX-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.87
Rot. Bonds10

About 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine

1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine (PubChem CID 105163105) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine
PubChem CID105163105
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C)CC(NCCC)c1ccc(OCCCC)cc1
InChIInChI=1S/C18H29NO/c1-5-7-13-20-17-10-8-16(9-11-17)18(14-15(3)4)19-12-6-2/h8-11,18-19H,3,5-7,12-14H2,1-2,4H3
InChIKeyQLIOHPFGFNCISX-UHFFFAOYSA-N
XLogP4.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-pentoxyphenyl)-N-propylpropan-1-amine
CID 43280171
1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine
CID 105083341
1-(3,4-dimethylphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105004182
1-(4-propoxyphenyl)-N-propylbutan-1-amine
CID 55120619
N-butyl-1-[4-[2-[4-[1-(butylamino)hexyl]phenoxy]ethoxy]phenyl]hexan-1-amine
CID 44531492
1-(4-hept-6-enoxyphenyl)-N-propylpropan-1-amine
CID 107006087
1-(4-ethoxyphenyl)-N-propyloctan-1-amine
CID 43495169
3-methyl-N-propyl-1-thiophen-3-ylbut-3-en-1-amine
CID 79179129
1-[4-(difluoromethoxy)phenyl]-3-methylidene-N-propylpentan-1-amine
CID 105005864
3-methyl-1-(5-methylfuran-2-yl)-N-propylbut-3-en-1-amine
CID 105004178
3-(4-ethoxyphenyl)-3-(propylamino)propan-1-ol
CID 64812605
1-(4-ethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 114874341

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine (CID 105163105) is 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine is C=C(C)CC(NCCC)c1ccc(OCCCC)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine?
The InChIKey is QLIOHPFGFNCISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-5-7-13-20-17-10-8-16(9-11-17)18(14-15(3)4)19-12-6-2/h8-11,18-19H,3,5-7,12-14H2,1-2,4H3.
What are the key properties of 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine?
1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine has a molecular weight of 275.44 g/mol, XLogP of 4.87, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 105163105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).