(E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine

C14H20ClN — CID 117348289

IUPAC(E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine
SMILESCCC(CC)c1ccc(/C=C/CN)cc1Cl
InChIInChI=1S/C14H20ClN/c1-3-12(4-2)13-8-7-11(6-5-9-16)10-14(13)15/h5-8,10,12H,3-4,9,16H2,1-2H3/b6-5+
InChIKeyGSEMALRDHLHBJX-AATRIKPKSA-N
MW237.77 g/mol
LogP4.22
Rot. Bonds5

About (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine

(E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine (PubChem CID 117348289) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine
PubChem CID117348289
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name(E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine
SMILESCCC(CC)c1ccc(/C=C/CN)cc1Cl
InChIInChI=1S/C14H20ClN/c1-3-12(4-2)13-8-7-11(6-5-9-16)10-14(13)15/h5-8,10,12H,3-4,9,16H2,1-2H3/b6-5+
InChIKeyGSEMALRDHLHBJX-AATRIKPKSA-N
XLogP4.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine (CID 117348289) is (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine is CCC(CC)c1ccc(/C=C/CN)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine?
The InChIKey is GSEMALRDHLHBJX-AATRIKPKSA-N. The full InChI is InChI=1S/C14H20ClN/c1-3-12(4-2)13-8-7-11(6-5-9-16)10-14(13)15/h5-8,10,12H,3-4,9,16H2,1-2H3/b6-5+.
What are the key properties of (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine?
(E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine has a molecular weight of 237.77 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-pentan-3-ylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117348289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).