4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine

C14H20ClNO — CID 79699951

IUPAC4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine
SMILESCCNCCC=C(C)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C14H20ClNO/c1-4-16-9-5-6-11(2)12-7-8-13(15)14(10-12)17-3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyQLCLUXKZNDQNIE-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.75
Rot. Bonds6

About 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine

4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine (PubChem CID 79699951) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine.

Molecular Properties

Compound Name4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine
PubChem CID79699951
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine
SMILESCCNCCC=C(C)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C14H20ClNO/c1-4-16-9-5-6-11(2)12-7-8-13(15)14(10-12)17-3/h6-8,10,16H,4-5,9H2,1-3H3
InChIKeyQLCLUXKZNDQNIE-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine?
The IUPAC name of 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine (CID 79699951) is 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine.
What is the SMILES notation for 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine?
The canonical SMILES for 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine is CCNCCC=C(C)c1ccc(Cl)c(OC)c1.
What is the InChIKey of 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine?
The InChIKey is QLCLUXKZNDQNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-4-16-9-5-6-11(2)12-7-8-13(15)14(10-12)17-3/h6-8,10,16H,4-5,9H2,1-3H3.
What are the key properties of 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine?
4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine has a molecular weight of 253.77 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methoxyphenyl)-N-ethylpent-3-en-1-amine is sourced from PubChem (CID 79699951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).