1-(3-ethoxyphenyl)-N-propylheptan-1-amine

C18H31NO — CID 63414677

IUPAC1-(3-ethoxyphenyl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cccc(OCC)c1
InChIInChI=1S/C18H31NO/c1-4-7-8-9-13-18(19-14-5-2)16-11-10-12-17(15-16)20-6-3/h10-12,15,18-19H,4-9,13-14H2,1-3H3
InChIKeyPRAUACGYRSORBP-UHFFFAOYSA-N
MW277.45 g/mol
LogP5.10
Rot. Bonds11

About 1-(3-ethoxyphenyl)-N-propylheptan-1-amine

1-(3-ethoxyphenyl)-N-propylheptan-1-amine (PubChem CID 63414677) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-N-propylheptan-1-amine
PubChem CID63414677
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-(3-ethoxyphenyl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cccc(OCC)c1
InChIInChI=1S/C18H31NO/c1-4-7-8-9-13-18(19-14-5-2)16-11-10-12-17(15-16)20-6-3/h10-12,15,18-19H,4-9,13-14H2,1-3H3
InChIKeyPRAUACGYRSORBP-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.10
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-(3-ethoxyphenyl)-N-methyloctan-1-amine
CID 63414282
1-(3-ethoxyphenyl)-N-methylnonan-1-amine
CID 63414326
1-(4-ethoxyphenyl)-N-propyloctan-1-amine
CID 43495169
1-(3-ethoxyphenyl)-3-methoxy-N-propylpropan-1-amine
CID 78991182
2-(3-ethoxyphenyl)-2-(propylamino)ethanol
CID 61056607
1-(3-ethoxyphenyl)-4-methoxy-N-propylpentan-1-amine
CID 105173198
1-(3-chlorophenyl)-N-propylheptan-1-amine
CID 63412076
1-(3-bromophenyl)-N-propyldecan-1-amine
CID 63413098
1-[3-(difluoromethoxy)phenyl]-N-propylpentan-1-amine
CID 115832874
1-(3-cyclopropyloxyphenyl)-N-ethyloctan-1-amine
CID 105051902
N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine
CID 99695653
1-(3-methoxyphenyl)-N-propylbutan-1-amine
CID 60797906

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-N-propylheptan-1-amine?
The IUPAC name of 1-(3-ethoxyphenyl)-N-propylheptan-1-amine (CID 63414677) is 1-(3-ethoxyphenyl)-N-propylheptan-1-amine.
What is the SMILES notation for 1-(3-ethoxyphenyl)-N-propylheptan-1-amine?
The canonical SMILES for 1-(3-ethoxyphenyl)-N-propylheptan-1-amine is CCCCCCC(NCCC)c1cccc(OCC)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-N-propylheptan-1-amine?
The InChIKey is PRAUACGYRSORBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-4-7-8-9-13-18(19-14-5-2)16-11-10-12-17(15-16)20-6-3/h10-12,15,18-19H,4-9,13-14H2,1-3H3.
What are the key properties of 1-(3-ethoxyphenyl)-N-propylheptan-1-amine?
1-(3-ethoxyphenyl)-N-propylheptan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-N-propylheptan-1-amine is sourced from PubChem (CID 63414677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).