N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine

C17H25NO — CID 98128493

IUPACN-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
SMILESC#CCOc1cccc(CNCCCCCCC)c1
InChIInChI=1S/C17H25NO/c1-3-5-6-7-8-12-18-15-16-10-9-11-17(14-16)19-13-4-2/h2,9-11,14,18H,3,5-8,12-13,15H2,1H3
InChIKeyOLECXSKEWSKUOK-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.76
Rot. Bonds10

About N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine

N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine (PubChem CID 98128493) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
PubChem CID98128493
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC NameN-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
SMILESC#CCOc1cccc(CNCCCCCCC)c1
InChIInChI=1S/C17H25NO/c1-3-5-6-7-8-12-18-15-16-10-9-11-17(14-16)19-13-4-2/h2,9-11,14,18H,3,5-8,12-13,15H2,1H3
InChIKeyOLECXSKEWSKUOK-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
CID 54847916
N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine
CID 113374110
N-methyl-1-(3-prop-2-ynoxyphenyl)methanamine
CID 60883159
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
CID 63654869
(2R)-1-[(3-prop-2-ynoxyphenyl)methylamino]propan-2-ol
CID 94074486
N-[[3-(2-methylpropoxy)phenyl]methyl]butan-1-amine
CID 54797369
5-[(3-ethoxyphenyl)methylamino]pentan-1-ol
CID 17206726

Frequently Asked Questions

What is the IUPAC name of N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine?
The IUPAC name of N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine (CID 98128493) is N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine.
What is the SMILES notation for N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine?
The canonical SMILES for N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine is C#CCOc1cccc(CNCCCCCCC)c1.
What is the InChIKey of N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine?
The InChIKey is OLECXSKEWSKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-5-6-7-8-12-18-15-16-10-9-11-17(14-16)19-13-4-2/h2,9-11,14,18H,3,5-8,12-13,15H2,1H3.
What are the key properties of N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine?
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine has a molecular weight of 259.39 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine is sourced from PubChem (CID 98128493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).