N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine

C15H22F2N2 — CID 107172162

IUPACN-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine
SMILESCC(c1ccc(F)cc1F)N(C)C1CCCNCC1
InChIInChI=1S/C15H22F2N2/c1-11(14-6-5-12(16)10-15(14)17)19(2)13-4-3-8-18-9-7-13/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3
InChIKeyIVBMVWHMGFKQFB-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.10
Rot. Bonds3

About N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine

N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine (PubChem CID 107172162) has the molecular formula C15H22F2N2 and a molecular weight of 268.35 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine
PubChem CID107172162
Molecular FormulaC15H22F2N2
Molecular Weight268.35 g/mol
Exact Mass268.18
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine
SMILESCC(c1ccc(F)cc1F)N(C)C1CCCNCC1
InChIInChI=1S/C15H22F2N2/c1-11(14-6-5-12(16)10-15(14)17)19(2)13-4-3-8-18-9-7-13/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3
InChIKeyIVBMVWHMGFKQFB-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-Methyl-3-phenylpiperazine
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N-Benzyl-N-methylpiperidin-4-amine--hydrogen chloride (1/1)
CID 24746773
1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)-
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N-Butylbenzylamine
CID 75467
N-Methyl-1-phenylethylamine
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N-Butyl-alpha-methylbenzenemethanamine
CID 21518
2-Fluoro-N-methylbenzylamine
CID 2060842
3-Fluoro-N,alpha-dimethylbenzeneethanamine
CID 58216164

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine (CID 107172162) is N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine is CC(c1ccc(F)cc1F)N(C)C1CCCNCC1.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine?
The InChIKey is IVBMVWHMGFKQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2/c1-11(14-6-5-12(16)10-15(14)17)19(2)13-4-3-8-18-9-7-13/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3.
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine?
N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine has a molecular weight of 268.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine is sourced from PubChem (CID 107172162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).