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

C18H30ClN — CID 82214391

IUPACN-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine
SMILESCCCCN(CCCC)CC(Cl)c1ccc(CC)cc1
InChIInChI=1S/C18H30ClN/c1-4-7-13-20(14-8-5-2)15-18(19)17-11-9-16(6-3)10-12-17/h9-12,18H,4-8,13-15H2,1-3H3
InChIKeySBNHAYKPOCOJOA-UHFFFAOYSA-N
MW295.90 g/mol
LogP5.43
Rot. Bonds10

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

N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine (PubChem CID 82214391) has the molecular formula C18H30ClN and a molecular weight of 295.90 g/mol. Its IUPAC name is N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine
PubChem CID82214391
Molecular FormulaC18H30ClN
Molecular Weight295.90 g/mol
Exact Mass295.21
IUPAC NameN-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine
SMILESCCCCN(CCCC)CC(Cl)c1ccc(CC)cc1
InChIInChI=1S/C18H30ClN/c1-4-7-13-20(14-8-5-2)15-18(19)17-11-9-16(6-3)10-12-17/h9-12,18H,4-8,13-15H2,1-3H3
InChIKeySBNHAYKPOCOJOA-UHFFFAOYSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.90
LogP ≤ 55.43
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-[2-chloro-2-(4-ethylphenyl)ethyl]-N-ethylbutan-1-amine
CID 82214360
1-(4-ethylphenyl)-N',N'-dipropylethane-1,2-diamine
CID 43094884
N-butyl-N-(2-chloro-2-thiophen-2-ylethyl)butan-1-amine
CID 82215055
N'-butyl-N'-cyclopropyl-1-(4-ethylphenyl)ethane-1,2-diamine
CID 61441578
N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-methylcyclohexanamine
CID 82214367
N-[2-chloro-2-(4-propylphenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 82215634
1-(1-chloro-2-methylpentyl)-4-ethylbenzene
CID 63431673
2-N,2-N-dibutyl-1-(4-ethylphenyl)propane-1,2-diamine
CID 43309942
2-[[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-(2-hydroxyethyl)amino]ethanol
CID 82214394
2-[[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]-ethylamino]ethanol
CID 82215609
1-chloro-4-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
CID 55197752
2-[(2-chloro-2-phenylethyl)-(2-hydroxyethyl)amino]ethanol
CID 82214215

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine (CID 82214391) is N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine is CCCCN(CCCC)CC(Cl)c1ccc(CC)cc1.
What is the InChIKey of N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine?
The InChIKey is SBNHAYKPOCOJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN/c1-4-7-13-20(14-8-5-2)15-18(19)17-11-9-16(6-3)10-12-17/h9-12,18H,4-8,13-15H2,1-3H3.
What are the key properties of N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine?
N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine has a molecular weight of 295.90 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-chloro-2-(4-ethylphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 82214391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).