N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine

C17H26F2N2 — CID 65073904

IUPACN-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine
SMILESCC(NC1CCCN(C(C)C)CC1)c1c(F)cccc1F
InChIInChI=1S/C17H26F2N2/c1-12(2)21-10-5-6-14(9-11-21)20-13(3)17-15(18)7-4-8-16(17)19/h4,7-8,12-14,20H,5-6,9-11H2,1-3H3
InChIKeyOLPRJULHDPIPSX-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.88
Rot. Bonds4

About N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine

N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine (PubChem CID 65073904) has the molecular formula C17H26F2N2 and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine
PubChem CID65073904
Molecular FormulaC17H26F2N2
Molecular Weight296.40 g/mol
Exact Mass296.21
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine
SMILESCC(NC1CCCN(C(C)C)CC1)c1c(F)cccc1F
InChIInChI=1S/C17H26F2N2/c1-12(2)21-10-5-6-14(9-11-21)20-13(3)17-15(18)7-4-8-16(17)19/h4,7-8,12-14,20H,5-6,9-11H2,1-3H3
InChIKeyOLPRJULHDPIPSX-UHFFFAOYSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(2-fluorophenyl)ethyl]-1-propan-2-ylpiperidin-4-amine
CID 28716756
4-N-[1-(2,6-difluorophenyl)ethyl]cyclohexane-1,4-diamine
CID 62314218
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-propan-2-ylazepan-4-amine
CID 81353013
1-propan-2-yl-N-(1-pyridin-4-ylethyl)azepan-4-amine
CID 65072495
N-[1-(3-methoxyphenyl)ethyl]-1-propan-2-ylazepan-4-amine
CID 65073855
N-[1-(2,6-difluorophenyl)ethyl]oxan-3-amine
CID 63360319
N-[1-(2,6-difluorophenyl)ethyl]-4-propylcycloheptan-1-amine
CID 65091642
1-propan-2-yl-N-(1-thiophen-2-ylethyl)piperidin-4-amine
CID 43182947
N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63922629
N-[(1R)-1-(2-methylphenyl)ethyl]-1-propan-2-ylpiperidin-4-amine
CID 28652659
1-propan-2-yl-N-(1-pyridin-4-ylethyl)piperidin-4-amine
CID 43182945
N-[1-(2,6-difluorophenyl)ethyl]-2,6-dimethylcyclohexan-1-amine
CID 63449012

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine (CID 65073904) is N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine is CC(NC1CCCN(C(C)C)CC1)c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine?
The InChIKey is OLPRJULHDPIPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-12(2)21-10-5-6-14(9-11-21)20-13(3)17-15(18)7-4-8-16(17)19/h4,7-8,12-14,20H,5-6,9-11H2,1-3H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine?
N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine has a molecular weight of 296.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine is sourced from PubChem (CID 65073904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).