2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine

C16H26ClNO — CID 106252547

IUPAC2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
SMILESCCC(CC)(CCl)CNCCc1ccc(OC)cc1
InChIInChI=1S/C16H26ClNO/c1-4-16(5-2,12-17)13-18-11-10-14-6-8-15(19-3)9-7-14/h6-9,18H,4-5,10-13H2,1-3H3
InChIKeyABPLUYATDBMABS-UHFFFAOYSA-N
MW283.84 g/mol
LogP3.87
Rot. Bonds9

About 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine

2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine (PubChem CID 106252547) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
PubChem CID106252547
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
SMILESCCC(CC)(CCl)CNCCc1ccc(OC)cc1
InChIInChI=1S/C16H26ClNO/c1-4-16(5-2,12-17)13-18-11-10-14-6-8-15(19-3)9-7-14/h6-9,18H,4-5,10-13H2,1-3H3
InChIKeyABPLUYATDBMABS-UHFFFAOYSA-N
XLogP3.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 106140377
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpentan-1-amine
CID 106141104
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106844226
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
N'-[2-(4-methoxyphenyl)ethyl]methanediamine
CID 115226003
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 65445010
N-[2-(2-chloroethoxy)ethyl]-2-(4-methoxyphenyl)ethanamine
CID 65446138
2,2-difluoro-N-[2-(4-methoxyphenyl)ethyl]-2-phenylethanamine
CID 116788721
N-(2-bromoethyl)-2-(4-methoxyphenyl)ethanamine
CID 114505272
2-[2-(4-methoxyphenyl)ethylamino]acetonitrile
CID 28574147
N'-[2-(4-methoxyphenyl)ethyl]-N-[2-(4-methylphenyl)ethyl]ethane-1,2-diamine
CID 23394676
N-(2-ethoxyethyl)-2-(4-methoxyphenyl)ethanamine
CID 43387940

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
The IUPAC name of 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine (CID 106252547) is 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
The canonical SMILES for 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine is CCC(CC)(CCl)CNCCc1ccc(OC)cc1.
What is the InChIKey of 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
The InChIKey is ABPLUYATDBMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-4-16(5-2,12-17)13-18-11-10-14-6-8-15(19-3)9-7-14/h6-9,18H,4-5,10-13H2,1-3H3.
What are the key properties of 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine?
2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine is sourced from PubChem (CID 106252547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).