N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine

C16H26ClN — CID 82214360

IUPACN-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)CC(Cl)c1ccc(CC)cc1
InChIInChI=1S/C16H26ClN/c1-4-7-12-18(6-3)13-16(17)15-10-8-14(5-2)9-11-15/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyJMCWPUIUZRVDFI-UHFFFAOYSA-N
MW267.84 g/mol
LogP4.65
Rot. Bonds8

About N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine

N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine (PubChem CID 82214360) has the molecular formula C16H26ClN and a molecular weight of 267.84 g/mol. Its IUPAC name is N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine
PubChem CID82214360
Molecular FormulaC16H26ClN
Molecular Weight267.84 g/mol
Exact Mass267.18
IUPAC NameN-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)CC(Cl)c1ccc(CC)cc1
InChIInChI=1S/C16H26ClN/c1-4-7-12-18(6-3)13-16(17)15-10-8-14(5-2)9-11-15/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyJMCWPUIUZRVDFI-UHFFFAOYSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.84
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine
CID 82214391
2-[[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]-ethylamino]ethanol
CID 82215609
2-[butyl(ethyl)amino]-1-[4-(2-methylpropyl)phenyl]ethanol
CID 63470564
2-(4-tert-butylphenyl)-2-chloro-N,N-diethylethanamine
CID 82214707
N'-ethyl-1-(4-ethylphenyl)-N,N'-dipropylethane-1,2-diamine
CID 63467155
N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine
CID 82215395
N'-(2-ethoxyethyl)-N,N'-diethyl-1-(4-ethylphenyl)ethane-1,2-diamine
CID 63697022
1-(4-ethylphenyl)-N',N'-dipropylethane-1,2-diamine
CID 43094884
N-[2-chloro-2-(4-propylphenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 82215634
N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-methylcyclohexanamine
CID 82214367
N',N'-diethyl-N-[1-(4-ethylphenyl)propyl]propane-1,3-diamine
CID 43309958
N-[(3,5-diethylphenyl)methyl]-N-ethylbutan-1-amine
CID 157340132

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine?
The IUPAC name of N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine (CID 82214360) is N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine.
What is the SMILES notation for N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine?
The canonical SMILES for N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine is CCCCN(CC)CC(Cl)c1ccc(CC)cc1.
What is the InChIKey of N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine?
The InChIKey is JMCWPUIUZRVDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN/c1-4-7-12-18(6-3)13-16(17)15-10-8-14(5-2)9-11-15/h8-11,16H,4-7,12-13H2,1-3H3.
What are the key properties of N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine?
N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine has a molecular weight of 267.84 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine is sourced from PubChem (CID 82214360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).