1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine

C18H31NO — CID 105083341

IUPAC1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine
SMILESCCCCOc1ccc(C(CC(C)C)NCCC)cc1
InChIInChI=1S/C18H31NO/c1-5-7-13-20-17-10-8-16(9-11-17)18(14-15(3)4)19-12-6-2/h8-11,15,18-19H,5-7,12-14H2,1-4H3
InChIKeyFACWRDRBVVRUHM-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.95
Rot. Bonds10

About 1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine

1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine (PubChem CID 105083341) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine
PubChem CID105083341
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine
SMILESCCCCOc1ccc(C(CC(C)C)NCCC)cc1
InChIInChI=1S/C18H31NO/c1-5-7-13-20-17-10-8-16(9-11-17)18(14-15(3)4)19-12-6-2/h8-11,15,18-19H,5-7,12-14H2,1-4H3
InChIKeyFACWRDRBVVRUHM-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.95
H-Bond Donors ≤ 51
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-pentoxyphenyl)-N-propylpropan-1-amine
CID 43280171
3-methyl-N-propyl-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 115782110
1-(4-butoxyphenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105163105
1-(4-propoxyphenyl)-N-propylbutan-1-amine
CID 55120619
1-(4-ethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 114874341
N-butyl-1-[4-[2-[4-[1-(butylamino)hexyl]phenoxy]ethoxy]phenyl]hexan-1-amine
CID 44531492
1-(4-ethoxyphenyl)-N-propyloctan-1-amine
CID 43495169
1-[4-(2-methylsulfonylethoxy)phenyl]-N-propylpropan-1-amine
CID 60915678
N-[(1S)-1-(4-butoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 100558104
N-[1-[4-[3-(4-butylphenoxy)propylsulfonyl]phenyl]-3-methylbutyl]-N',N'-dipropylethane-1,2-diamine
CID 21422442
3-methyl-1-(6-methyl-3-pyridinyl)-N-propylbutan-1-amine
CID 63155465
1-(4-hept-6-enoxyphenyl)-N-propylpropan-1-amine
CID 107006087

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine?
The IUPAC name of 1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine (CID 105083341) is 1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine is CCCCOc1ccc(C(CC(C)C)NCCC)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine?
The InChIKey is FACWRDRBVVRUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-7-13-20-17-10-8-16(9-11-17)18(14-15(3)4)19-12-6-2/h8-11,15,18-19H,5-7,12-14H2,1-4H3.
What are the key properties of 1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine?
1-(4-butoxyphenyl)-3-methyl-N-propylbutan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.95, 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-propylbutan-1-amine is sourced from PubChem (CID 105083341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).