3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine

C14H21ClFNO — CID 103041037

IUPAC3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
SMILESCOCCNCC(C)(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFNO/c1-14(2,10-17-6-7-18-3)9-11-4-5-13(16)12(15)8-11/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyDUSOHMPIUCEXPK-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.28
Rot. Bonds7

About 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine

3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine (PubChem CID 103041037) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
PubChem CID103041037
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine
SMILESCOCCNCC(C)(C)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFNO/c1-14(2,10-17-6-7-18-3)9-11-4-5-13(16)12(15)8-11/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyDUSOHMPIUCEXPK-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-(3-chloro-4-fluorophenyl)cyclohexyl)-N-methylmethanamine
CID 53325042
3-(3-chloro-4-fluorophenyl)-N-propylpropan-1-amine
CID 103040975
N-[3-(3-chloro-4-fluorophenyl)propyl]-2-methylpropan-1-amine
CID 103040976
3-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 103040981
3-(3-chloro-4-fluorophenyl)-N-ethyl-2-methylpropan-1-amine
CID 103040982
3-(3-chloro-4-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 103040983
3-(3-chloro-4-fluorophenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 103040984
N-tert-butyl-3-(3-chloro-4-fluorophenyl)-2-methylpropan-1-amine
CID 103040986
3-(3-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 103040987
2-[(3-chloro-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine
CID 103040988
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 103040989
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propan-2-ylpentan-1-amine
CID 103040990

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine (CID 103041037) is 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine is COCCNCC(C)(C)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
The InChIKey is DUSOHMPIUCEXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-14(2,10-17-6-7-18-3)9-11-4-5-13(16)12(15)8-11/h4-5,8,17H,6-7,9-10H2,1-3H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine?
3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine has a molecular weight of 273.78 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 103041037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).