1-(3-hept-6-enoxyphenyl)butan-2-amine

C17H27NO — CID 107009907

IUPAC1-(3-hept-6-enoxyphenyl)butan-2-amine
SMILESC=CCCCCCOc1cccc(CC(N)CC)c1
InChIInChI=1S/C17H27NO/c1-3-5-6-7-8-12-19-17-11-9-10-15(14-17)13-16(18)4-2/h3,9-11,14,16H,1,4-8,12-13,18H2,2H3
InChIKeyVZDSKOPDSVOMFO-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.09
Rot. Bonds10

About 1-(3-hept-6-enoxyphenyl)butan-2-amine

1-(3-hept-6-enoxyphenyl)butan-2-amine (PubChem CID 107009907) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(3-hept-6-enoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-hept-6-enoxyphenyl)butan-2-amine
PubChem CID107009907
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-(3-hept-6-enoxyphenyl)butan-2-amine
SMILESC=CCCCCCOc1cccc(CC(N)CC)c1
InChIInChI=1S/C17H27NO/c1-3-5-6-7-8-12-19-17-11-9-10-15(14-17)13-16(18)4-2/h3,9-11,14,16H,1,4-8,12-13,18H2,2H3
InChIKeyVZDSKOPDSVOMFO-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine
CID 65095474
1-[3-[2-(diethylamino)ethoxy]phenyl]butan-2-amine
CID 54929499
N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine
CID 107006178
1-[3-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036253
1-[3-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 60907126
1-[3-(3-methylbut-2-enoxy)phenyl]butan-2-amine
CID 54929170
methyl 3-[3-(2-aminobutyl)phenoxy]propanoate
CID 63947689
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
CID 54929405
1-(3-prop-2-ynoxyphenyl)butan-2-amine
CID 60907609
3-[3-(2-aminobutyl)phenoxy]-N-methylpropanamide
CID 62325770
1-[3-(pyrimidin-2-ylmethoxy)phenyl]butan-2-amine
CID 62699406
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991

Frequently Asked Questions

What is the IUPAC name of 1-(3-hept-6-enoxyphenyl)butan-2-amine?
The IUPAC name of 1-(3-hept-6-enoxyphenyl)butan-2-amine (CID 107009907) is 1-(3-hept-6-enoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(3-hept-6-enoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(3-hept-6-enoxyphenyl)butan-2-amine is C=CCCCCCOc1cccc(CC(N)CC)c1.
What is the InChIKey of 1-(3-hept-6-enoxyphenyl)butan-2-amine?
The InChIKey is VZDSKOPDSVOMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-5-6-7-8-12-19-17-11-9-10-15(14-17)13-16(18)4-2/h3,9-11,14,16H,1,4-8,12-13,18H2,2H3.
What are the key properties of 1-(3-hept-6-enoxyphenyl)butan-2-amine?
1-(3-hept-6-enoxyphenyl)butan-2-amine has a molecular weight of 261.41 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hept-6-enoxyphenyl)butan-2-amine is sourced from PubChem (CID 107009907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).