1-(4-ethoxyphenyl)-N-methylheptan-1-amine

C16H27NO — CID 114752328

IUPAC1-(4-ethoxyphenyl)-N-methylheptan-1-amine
SMILESCCCCCCC(NC)c1ccc(OCC)cc1
InChIInChI=1S/C16H27NO/c1-4-6-7-8-9-16(17-3)14-10-12-15(13-11-14)18-5-2/h10-13,16-17H,4-9H2,1-3H3
InChIKeyZBRVKWQXMGRMPZ-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.32
Rot. Bonds9

About 1-(4-ethoxyphenyl)-N-methylheptan-1-amine

1-(4-ethoxyphenyl)-N-methylheptan-1-amine (PubChem CID 114752328) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-N-methylheptan-1-amine.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-N-methylheptan-1-amine
PubChem CID114752328
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(4-ethoxyphenyl)-N-methylheptan-1-amine
SMILESCCCCCCC(NC)c1ccc(OCC)cc1
InChIInChI=1S/C16H27NO/c1-4-6-7-8-9-16(17-3)14-10-12-15(13-11-14)18-5-2/h10-13,16-17H,4-9H2,1-3H3
InChIKeyZBRVKWQXMGRMPZ-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.32
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-ethoxyphenyl)-N-methylpentan-1-amine
CID 43481859
1-(4-ethoxyphenyl)-N,5-dimethylhexan-1-amine
CID 105028805
1-(4-ethoxyphenyl)-N-propyloctan-1-amine
CID 43495169
1-(3-ethoxyphenyl)-N-methyloctan-1-amine
CID 63414282
1-(3-ethoxyphenyl)-N-methylnonan-1-amine
CID 63414326
N-methyl-1-(4-propan-2-yloxyphenyl)hexan-1-amine
CID 43485534
1-(4-iodophenyl)-N-methyldecan-1-amine
CID 115831490
N-methyl-1-(4-methylphenyl)hexan-1-amine
CID 43481744
1-(4-butoxyphenyl)-N-ethylheptan-1-amine
CID 105125826
1-(4-ethoxyphenyl)-N-methylpent-4-en-1-amine
CID 104987516
1-(4-ethylsulfanylphenyl)-N-methylnonan-1-amine
CID 106848917
N-methyl-1-pyridin-4-yldecan-1-amine
CID 62600532

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-N-methylheptan-1-amine?
The IUPAC name of 1-(4-ethoxyphenyl)-N-methylheptan-1-amine (CID 114752328) is 1-(4-ethoxyphenyl)-N-methylheptan-1-amine.
What is the SMILES notation for 1-(4-ethoxyphenyl)-N-methylheptan-1-amine?
The canonical SMILES for 1-(4-ethoxyphenyl)-N-methylheptan-1-amine is CCCCCCC(NC)c1ccc(OCC)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-N-methylheptan-1-amine?
The InChIKey is ZBRVKWQXMGRMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-6-7-8-9-16(17-3)14-10-12-15(13-11-14)18-5-2/h10-13,16-17H,4-9H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-N-methylheptan-1-amine?
1-(4-ethoxyphenyl)-N-methylheptan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-N-methylheptan-1-amine is sourced from PubChem (CID 114752328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).