1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine

C15H22ClN — CID 104987125

IUPAC1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine
SMILESC=CCCCC(NCC)c1cc(Cl)ccc1C
InChIInChI=1S/C15H22ClN/c1-4-6-7-8-15(17-5-2)14-11-13(16)10-9-12(14)3/h4,9-11,15,17H,1,5-8H2,2-3H3
InChIKeyTUAIRCSRMSGEDS-UHFFFAOYSA-N
MW251.80 g/mol
LogP4.66
Rot. Bonds7

About 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine

1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine (PubChem CID 104987125) has the molecular formula C15H22ClN and a molecular weight of 251.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine
PubChem CID104987125
Molecular FormulaC15H22ClN
Molecular Weight251.80 g/mol
Exact Mass251.14
IUPAC Name1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine
SMILESC=CCCCC(NCC)c1cc(Cl)ccc1C
InChIInChI=1S/C15H22ClN/c1-4-6-7-8-15(17-5-2)14-11-13(16)10-9-12(14)3/h4,9-11,15,17H,1,5-8H2,2-3H3
InChIKeyTUAIRCSRMSGEDS-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)hex-5-enylhydrazine
CID 105311435
1-(5-chloro-2-methylphenyl)-N-ethylhexan-1-amine
CID 115837624
1-(4-chloro-2-fluorophenyl)-N-ethyloct-7-en-1-amine
CID 107009080
1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 104992924
1-(5-chloro-2-methoxyphenyl)-N-ethylpent-4-en-1-amine
CID 104987543
1-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-N-ethylethanamine
CID 82883080
1-(5-chloro-2-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028577
1-(2,5-difluorophenyl)-N-ethyloct-7-en-1-amine
CID 107009101
1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114977880
1-(2,3-difluorophenyl)-N-ethylhex-5-en-1-amine
CID 104986798
1-(2-chloro-3-methylphenyl)-N-propylhex-5-en-1-amine
CID 104987124
1-(5-chloro-2-fluorophenyl)-N-ethylpentan-1-amine
CID 114886331

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine (CID 104987125) is 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine is C=CCCCC(NCC)c1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine?
The InChIKey is TUAIRCSRMSGEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN/c1-4-6-7-8-15(17-5-2)14-11-13(16)10-9-12(14)3/h4,9-11,15,17H,1,5-8H2,2-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine?
1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine has a molecular weight of 251.80 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine is sourced from PubChem (CID 104987125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).