1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine

C17H26F2N2 — CID 105406557

IUPAC1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESCC1CCC(C(N)Cc2cc(F)cc(F)c2)(N(C)C)CC1
InChIInChI=1S/C17H26F2N2/c1-12-4-6-17(7-5-12,21(2)3)16(20)10-13-8-14(18)11-15(19)9-13/h8-9,11-12,16H,4-7,10,20H2,1-3H3
InChIKeyNJRSEOLFHKZPTP-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.35
Rot. Bonds4

About 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine

1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine (PubChem CID 105406557) has the molecular formula C17H26F2N2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
PubChem CID105406557
Molecular FormulaC17H26F2N2
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
SMILESCC1CCC(C(N)Cc2cc(F)cc(F)c2)(N(C)C)CC1
InChIInChI=1S/C17H26F2N2/c1-12-4-6-17(7-5-12,21(2)3)16(20)10-13-8-14(18)11-15(19)9-13/h8-9,11-12,16H,4-7,10,20H2,1-3H3
InChIKeyNJRSEOLFHKZPTP-UHFFFAOYSA-N
XLogP3.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 79062191
1-(1-amino-2-pyridin-3-ylethyl)-N,N,4-trimethylcyclohexan-1-amine
CID 104736535
1-[1-amino-2-(3-fluorophenyl)ethyl]-N,N,3-trimethylcyclohexan-1-amine
CID 79074692
2-(3,5-difluorophenyl)-1-(1-methylcyclopropyl)ethanamine
CID 105406717
1-(1-amino-2-pyridin-2-ylethyl)-N,N,4-trimethylcyclohexan-1-amine
CID 79074427
1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine
CID 79074584
1-[1-amino-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 79060933
1-[1-amino-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 79074801
1-[2-(3,5-difluorophenyl)-1-hydrazinylethyl]-N,N-dimethylcyclohexan-1-amine
CID 105412939
2-(3,5-difluorophenyl)-1-(2-methylcyclopropyl)ethanamine
CID 105406402
1-[(2,4-difluorophenyl)-hydrazinylmethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 105243487
1-[1-amino-2-(5-fluoro-2-methylphenyl)ethyl]-N,N-dimethylcyclopentan-1-amine
CID 105374090

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine (CID 105406557) is 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine is CC1CCC(C(N)Cc2cc(F)cc(F)c2)(N(C)C)CC1.
What is the InChIKey of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine?
The InChIKey is NJRSEOLFHKZPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-12-4-6-17(7-5-12,21(2)3)16(20)10-13-8-14(18)11-15(19)9-13/h8-9,11-12,16H,4-7,10,20H2,1-3H3.
What are the key properties of 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine?
1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine has a molecular weight of 296.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 105406557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).