N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine

C20H30ClNO — CID 72793447

IUPACN-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)CC#CCOCc1ccc(Cl)cc1
InChIInChI=1S/C20H30ClNO/c1-3-5-6-7-8-15-22(4-2)16-9-10-17-23-18-19-11-13-20(21)14-12-19/h11-14H,3-8,15-18H2,1-2H3
InChIKeyQSZCBTWTEDQPQC-UHFFFAOYSA-N
MW335.92 g/mol
LogP5.15
Rot. Bonds11

About N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine

N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine (PubChem CID 72793447) has the molecular formula C20H30ClNO and a molecular weight of 335.92 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine
PubChem CID72793447
Molecular FormulaC20H30ClNO
Molecular Weight335.92 g/mol
Exact Mass335.20
IUPAC NameN-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)CC#CCOCc1ccc(Cl)cc1
InChIInChI=1S/C20H30ClNO/c1-3-5-6-7-8-15-22(4-2)16-9-10-17-23-18-19-11-13-20(21)14-12-19/h11-14H,3-8,15-18H2,1-2H3
InChIKeyQSZCBTWTEDQPQC-UHFFFAOYSA-N
XLogP5.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.92
LogP ≤ 55.15
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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Related Compounds

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Clofenciclan
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3-((4-Chlorophenyl)phenylmethoxy)-1-methylpyrrolidine
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Setastine
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4-[Bis(4-chlorophenyl)methoxy]-1-methylpiperidine
CID 24874575
1-(Phenylmethoxy)-4-piperidylbut-2-yne, chloride
CID 16192747
2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
CID 68896369

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine?
The IUPAC name of N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine (CID 72793447) is N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine?
The canonical SMILES for N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine is CCCCCCCN(CC)CC#CCOCc1ccc(Cl)cc1.
What is the InChIKey of N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine?
The InChIKey is QSZCBTWTEDQPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO/c1-3-5-6-7-8-15-22(4-2)16-9-10-17-23-18-19-11-13-20(21)14-12-19/h11-14H,3-8,15-18H2,1-2H3.
What are the key properties of N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine?
N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine has a molecular weight of 335.92 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methoxy]but-2-ynyl]-N-ethylheptan-1-amine is sourced from PubChem (CID 72793447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).