N-[(3-ethoxyphenyl)methyl]heptan-1-amine

C16H27NO — CID 4717571

IUPACN-[(3-ethoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cccc(OCC)c1
InChIInChI=1S/C16H27NO/c1-3-5-6-7-8-12-17-14-15-10-9-11-16(13-15)18-4-2/h9-11,13,17H,3-8,12,14H2,1-2H3
InChIKeyAHMIXBQUSRIHGW-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.15
Rot. Bonds10

About N-[(3-ethoxyphenyl)methyl]heptan-1-amine

N-[(3-ethoxyphenyl)methyl]heptan-1-amine (PubChem CID 4717571) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]heptan-1-amine
PubChem CID4717571
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[(3-ethoxyphenyl)methyl]heptan-1-amine
SMILESCCCCCCCNCc1cccc(OCC)c1
InChIInChI=1S/C16H27NO/c1-3-5-6-7-8-12-17-14-15-10-9-11-16(13-15)18-4-2/h9-11,13,17H,3-8,12,14H2,1-2H3
InChIKeyAHMIXBQUSRIHGW-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.15
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

N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726
N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
CID 60895275
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905042
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
CID 54847916
N-[(4-ethoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291090
N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine
CID 54797369
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]heptan-1-amine?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]heptan-1-amine (CID 4717571) is N-[(3-ethoxyphenyl)methyl]heptan-1-amine.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]heptan-1-amine?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]heptan-1-amine is CCCCCCCNCc1cccc(OCC)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]heptan-1-amine?
The InChIKey is AHMIXBQUSRIHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-5-6-7-8-12-17-14-15-10-9-11-16(13-15)18-4-2/h9-11,13,17H,3-8,12,14H2,1-2H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]heptan-1-amine?
N-[(3-ethoxyphenyl)methyl]heptan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]heptan-1-amine is sourced from PubChem (CID 4717571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).