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

C19H28ClN — CID 72793378

IUPACN-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)CC#CCc1ccc(Cl)cc1
InChIInChI=1S/C19H28ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-7,9,11,16-17H2,1-2H3
InChIKeyKEZOVZZFBZURGR-UHFFFAOYSA-N
MW305.89 g/mol
LogP5.18
Rot. Bonds9

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

N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine (PubChem CID 72793378) has the molecular formula C19H28ClN and a molecular weight of 305.89 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine
PubChem CID72793378
Molecular FormulaC19H28ClN
Molecular Weight305.89 g/mol
Exact Mass305.19
IUPAC NameN-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine
SMILESCCCCCCCN(CC)CC#CCc1ccc(Cl)cc1
InChIInChI=1S/C19H28ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-7,9,11,16-17H2,1-2H3
InChIKeyKEZOVZZFBZURGR-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.89
LogP ≤ 55.18
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine?
The IUPAC name of N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine (CID 72793378) is N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine.
What is the SMILES notation for N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine?
The canonical SMILES for N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine is CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine?
The InChIKey is KEZOVZZFBZURGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-7,9,11,16-17H2,1-2H3.
What are the key properties of N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine?
N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine has a molecular weight of 305.89 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)but-2-ynyl]-N-ethylheptan-1-amine is sourced from PubChem (CID 72793378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).