N-(2-phenylbut-3-yn-2-yl)octan-1-amine

C18H27N — CID 14715246

IUPACN-(2-phenylbut-3-yn-2-yl)octan-1-amine
SMILESC#CC(C)(NCCCCCCCC)c1ccccc1
InChIInChI=1S/C18H27N/c1-4-6-7-8-9-13-16-19-18(3,5-2)17-14-11-10-12-15-17/h2,10-12,14-15,19H,4,6-9,13,16H2,1,3H3
InChIKeyZUDLEQJCDWYCLS-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.49
Rot. Bonds9

About N-(2-phenylbut-3-yn-2-yl)octan-1-amine

N-(2-phenylbut-3-yn-2-yl)octan-1-amine (PubChem CID 14715246) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is N-(2-phenylbut-3-yn-2-yl)octan-1-amine.

Molecular Properties

Compound NameN-(2-phenylbut-3-yn-2-yl)octan-1-amine
PubChem CID14715246
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC NameN-(2-phenylbut-3-yn-2-yl)octan-1-amine
SMILESC#CC(C)(NCCCCCCCC)c1ccccc1
InChIInChI=1S/C18H27N/c1-4-6-7-8-9-13-16-19-18(3,5-2)17-14-11-10-12-15-17/h2,10-12,14-15,19H,4,6-9,13,16H2,1,3H3
InChIKeyZUDLEQJCDWYCLS-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine
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N-(2-methyl-2-phenylpropyl)nonan-1-amine
CID 63491686
N-(2-methyl-1-phenylpropan-2-yl)octadecan-1-amine;hydrochloride
CID 174782012
N-(2-methyl-2-phenylpropyl)hexan-1-amine
CID 63451792
N-(2-methyl-4-phenylbutan-2-yl)hexan-1-amine
CID 113472369
N-nonadecylaniline
CID 54509054
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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylbut-3-yn-2-yl)octan-1-amine?
The IUPAC name of N-(2-phenylbut-3-yn-2-yl)octan-1-amine (CID 14715246) is N-(2-phenylbut-3-yn-2-yl)octan-1-amine.
What is the SMILES notation for N-(2-phenylbut-3-yn-2-yl)octan-1-amine?
The canonical SMILES for N-(2-phenylbut-3-yn-2-yl)octan-1-amine is C#CC(C)(NCCCCCCCC)c1ccccc1.
What is the InChIKey of N-(2-phenylbut-3-yn-2-yl)octan-1-amine?
The InChIKey is ZUDLEQJCDWYCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-4-6-7-8-9-13-16-19-18(3,5-2)17-14-11-10-12-15-17/h2,10-12,14-15,19H,4,6-9,13,16H2,1,3H3.
What are the key properties of N-(2-phenylbut-3-yn-2-yl)octan-1-amine?
N-(2-phenylbut-3-yn-2-yl)octan-1-amine has a molecular weight of 257.42 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylbut-3-yn-2-yl)octan-1-amine is sourced from PubChem (CID 14715246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).