N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine

C26H35NO — CID 72793512

IUPACN-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)CC#CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NO/c1-3-5-6-7-14-21-27(4-2)22-15-16-23-28-26(24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,17-20,26H,3-7,14,21-23H2,1-2H3
InChIKeyCHZPPTXHWFINSY-UHFFFAOYSA-N
MW377.57 g/mol
LogP6.09
Rot. Bonds12

About N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine

N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine (PubChem CID 72793512) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine.

Molecular Properties

Compound NameN-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine
PubChem CID72793512
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC NameN-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)CC#CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NO/c1-3-5-6-7-14-21-27(4-2)22-15-16-23-28-26(24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,17-20,26H,3-7,14,21-23H2,1-2H3
InChIKeyCHZPPTXHWFINSY-UHFFFAOYSA-N
XLogP6.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine?
The IUPAC name of N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine (CID 72793512) is N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine.
What is the SMILES notation for N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine?
The canonical SMILES for N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine is CCCCCCCN(CC)CC#CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine?
The InChIKey is CHZPPTXHWFINSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO/c1-3-5-6-7-14-21-27(4-2)22-15-16-23-28-26(24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,17-20,26H,3-7,14,21-23H2,1-2H3.
What are the key properties of N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine?
N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine has a molecular weight of 377.57 g/mol, XLogP of 6.09, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzhydryloxybut-2-ynyl)-N-ethylheptan-1-amine is sourced from PubChem (CID 72793512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).