N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine

C15H22ClN — CID 72793513

IUPACN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN/c1-3-5-12-17(4-2)13-6-7-14-8-10-15(16)11-9-14/h6-11H,3-5,12-13H2,1-2H3/b7-6+
InChIKeyNENCJMRSORXQRK-VOTSOKGWSA-N
MW251.80 g/mol
LogP4.48
Rot. Bonds7

About N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine

N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine (PubChem CID 72793513) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine
PubChem CID72793513
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC NameN-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)C/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H22ClN/c1-3-5-12-17(4-2)13-6-7-14-8-10-15(16)11-9-14/h6-11H,3-5,12-13H2,1-2H3/b7-6+
InChIKeyNENCJMRSORXQRK-VOTSOKGWSA-N
XLogP4.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine?
The IUPAC name of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine (CID 72793513) is N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine.
What is the SMILES notation for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine?
The canonical SMILES for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine is CCCCN(CC)C/C=C/c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine?
The InChIKey is NENCJMRSORXQRK-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22ClN/c1-3-5-12-17(4-2)13-6-7-14-8-10-15(16)11-9-14/h6-11H,3-5,12-13H2,1-2H3/b7-6+.
What are the key properties of N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine?
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine has a molecular weight of 251.80 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-ethylbutan-1-amine is sourced from PubChem (CID 72793513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).