1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine

C18H31NO — CID 114752520

IUPAC1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1cc(C)ccc1OCC
InChIInChI=1S/C18H31NO/c1-5-8-9-10-11-17(19-6-2)16-14-15(4)12-13-18(16)20-7-3/h12-14,17,19H,5-11H2,1-4H3
InChIKeyNKBMDOODHOSPKX-UHFFFAOYSA-N
MW277.45 g/mol
LogP5.01
Rot. Bonds10

About 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine

1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine (PubChem CID 114752520) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine.

Molecular Properties

Compound Name1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine
PubChem CID114752520
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1cc(C)ccc1OCC
InChIInChI=1S/C18H31NO/c1-5-8-9-10-11-17(19-6-2)16-14-15(4)12-13-18(16)20-7-3/h12-14,17,19H,5-11H2,1-4H3
InChIKeyNKBMDOODHOSPKX-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.01
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-(2-ethoxy-5-methylphenyl)octan-1-amine
CID 63505684
1-(2-ethoxy-5-methylphenyl)-N-ethylpropan-1-amine
CID 62301989
1-(2-ethoxy-5-methylphenyl)-N-methylpentan-1-amine
CID 62302323
1-(2-methoxy-5-methylphenyl)-N-propyloctan-1-amine
CID 43626415
1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
CID 106857215
N-ethyl-1-(2-hexoxy-5-methylphenyl)ethanamine
CID 43505152
1-(2-ethoxy-5-methylphenyl)-N,2-diethylbutan-1-amine
CID 63505527
2-cyclopentyl-1-(2-ethoxy-5-methylphenyl)-N-ethylethanamine
CID 63505858
1-(2-butoxy-5-methylphenyl)-N-ethylethanamine
CID 43505150
N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
CID 57251881
N-ethyl-1-(2-methoxy-5-methylphenyl)-4-methylpentan-1-amine
CID 43626298
N-ethyl-1-(4-methyl-2-pyridinyl)undecan-1-amine
CID 63839591

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine?
The IUPAC name of 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine (CID 114752520) is 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine.
What is the SMILES notation for 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine?
The canonical SMILES for 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine is CCCCCCC(NCC)c1cc(C)ccc1OCC.
What is the InChIKey of 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine?
The InChIKey is NKBMDOODHOSPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-8-9-10-11-17(19-6-2)16-14-15(4)12-13-18(16)20-7-3/h12-14,17,19H,5-11H2,1-4H3.
What are the key properties of 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine?
1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-methylphenyl)-N-ethylheptan-1-amine is sourced from PubChem (CID 114752520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).