N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine

C17H28ClNO — CID 82215395

IUPACN-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)CC(Cl)c1cc(C)ccc1OCC
InChIInChI=1S/C17H28ClNO/c1-5-8-11-19(6-2)13-16(18)15-12-14(4)9-10-17(15)20-7-3/h9-10,12,16H,5-8,11,13H2,1-4H3
InChIKeyRSZYKIQFMQFYNX-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.80
Rot. Bonds9

About N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine

N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine (PubChem CID 82215395) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine
PubChem CID82215395
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)CC(Cl)c1cc(C)ccc1OCC
InChIInChI=1S/C17H28ClNO/c1-5-8-11-19(6-2)13-16(18)15-12-14(4)9-10-17(15)20-7-3/h9-10,12,16H,5-8,11,13H2,1-4H3
InChIKeyRSZYKIQFMQFYNX-UHFFFAOYSA-N
XLogP4.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
CID 62302672
N-[2-chloro-2-(2-methoxy-5-methylphenyl)ethyl]-N-methylbutan-1-amine
CID 82214740
1-(2-ethoxy-5-methylphenyl)octan-1-amine
CID 63505684
2-[bis(2-hydroxyethyl)amino]-1-(2-ethoxy-5-methylphenyl)ethanol
CID 82216742
1-(2-ethoxy-5-methylphenyl)-N-methylpentan-1-amine
CID 62302323
2-(1-chlorodecyl)-1-methoxy-4-methylbenzene
CID 65428310
1-[2-[2-(diethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 43505039
(1R)-1-(2-ethoxy-5-methylphenyl)ethanol
CID 63364902
N',N'-dibutyl-1-(2-ethoxyphenyl)ethane-1,2-diamine
CID 43125934
2-(dibutylamino)-1-(2,5-dimethylphenyl)ethanol
CID 63472284
1-[butyl(ethyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4966118
4-(2,4-dimethylphenoxy)-N,N-diethylbutan-1-amine
CID 2057942

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine?
The IUPAC name of N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine (CID 82215395) is N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine.
What is the SMILES notation for N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine?
The canonical SMILES for N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine is CCCCN(CC)CC(Cl)c1cc(C)ccc1OCC.
What is the InChIKey of N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine?
The InChIKey is RSZYKIQFMQFYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-5-8-11-19(6-2)13-16(18)15-12-14(4)9-10-17(15)20-7-3/h9-10,12,16H,5-8,11,13H2,1-4H3.
What are the key properties of N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine?
N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine has a molecular weight of 297.87 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]-N-ethylbutan-1-amine is sourced from PubChem (CID 82215395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).