4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine

C15H24ClNO — CID 106140377

IUPAC4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine
SMILESCOc1ccc(CCNCC(C)(C)CCCl)cc1
InChIInChI=1S/C15H24ClNO/c1-15(2,9-10-16)12-17-11-8-13-4-6-14(18-3)7-5-13/h4-7,17H,8-12H2,1-3H3
InChIKeyOFHRXMJBQNEVSH-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.48
Rot. Bonds8

About 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine

4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine (PubChem CID 106140377) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine
PubChem CID106140377
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine
SMILESCOc1ccc(CCNCC(C)(C)CCCl)cc1
InChIInChI=1S/C15H24ClNO/c1-15(2,9-10-16)12-17-11-8-13-4-6-14(18-3)7-5-13/h4-7,17H,8-12H2,1-3H3
InChIKeyOFHRXMJBQNEVSH-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.48
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

5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpentan-1-amine
CID 106141104
N-ethyl-4-(4-methoxyphenyl)-2,2-dimethylbutan-1-amine
CID 65308504
5-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2,2-dimethylpentan-1-amine
CID 106141180
2-(chloromethyl)-2-ethyl-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106252547
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106844226
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 65445010
N-[2-(2-chloroethoxy)ethyl]-2-(4-methoxyphenyl)ethanamine
CID 65446138
N-[[4-(chloromethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 107232979
N'-[2-(4-methoxyphenyl)ethyl]methanediamine
CID 115226003
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine (CID 106140377) is 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine is COc1ccc(CCNCC(C)(C)CCCl)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine?
The InChIKey is OFHRXMJBQNEVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-15(2,9-10-16)12-17-11-8-13-4-6-14(18-3)7-5-13/h4-7,17H,8-12H2,1-3H3.
What are the key properties of 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine?
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 106140377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).