N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine

C18H27NO — CID 43220796

IUPACN-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine
SMILESC#CCOc1ccccc1CNC(C)CCCCCC
InChIInChI=1S/C18H27NO/c1-4-6-7-8-11-16(3)19-15-17-12-9-10-13-18(17)20-14-5-2/h2,9-10,12-13,16,19H,4,6-8,11,14-15H2,1,3H3
InChIKeyPFRYJVYGIYBDQU-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.15
Rot. Bonds10

About N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine

N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine (PubChem CID 43220796) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine.

Molecular Properties

Compound NameN-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine
PubChem CID43220796
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine
SMILESC#CCOc1ccccc1CNC(C)CCCCCC
InChIInChI=1S/C18H27NO/c1-4-6-7-8-11-16(3)19-15-17-12-9-10-13-18(17)20-14-5-2/h2,9-10,12-13,16,19H,4,6-8,11,14-15H2,1,3H3
InChIKeyPFRYJVYGIYBDQU-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.15
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-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 113472717
3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide
CID 113250252
N-[(2-chlorophenyl)methyl]nonan-2-amine
CID 43129766
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
N-propyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propanamide
CID 43221810
N-[(2-ethoxyphenyl)methyl]pentan-2-amine
CID 43177718
(1R)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648846
1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 62048226
N-[[2-(trifluoromethyl)phenyl]methyl]octan-2-amine
CID 43220747
(2R)-N-(naphthalen-1-ylmethyl)octan-2-amine
CID 7322198
1,1-dicyclopropyl-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28661521

Frequently Asked Questions

What is the IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine?
The IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine (CID 43220796) is N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine.
What is the SMILES notation for N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine?
The canonical SMILES for N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine is C#CCOc1ccccc1CNC(C)CCCCCC.
What is the InChIKey of N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine?
The InChIKey is PFRYJVYGIYBDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-4-6-7-8-11-16(3)19-15-17-12-9-10-13-18(17)20-14-5-2/h2,9-10,12-13,16,19H,4,6-8,11,14-15H2,1,3H3.
What are the key properties of N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine?
N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine has a molecular weight of 273.42 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-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine is sourced from PubChem (CID 43220796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).