N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine

C12H19FN2 — CID 163761013

IUPACN-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine
SMILESCCNCC1=C(CC)CC=NC(C)=C1F
InChIInChI=1S/C12H19FN2/c1-4-10-6-7-15-9(3)12(13)11(10)8-14-5-2/h7,14H,4-6,8H2,1-3H3
InChIKeyLYEAXDLICHTFIX-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.98
Rot. Bonds4

About N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine

N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine (PubChem CID 163761013) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine
PubChem CID163761013
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC NameN-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine
SMILESCCNCC1=C(CC)CC=NC(C)=C1F
InChIInChI=1S/C12H19FN2/c1-4-10-6-7-15-9(3)12(13)11(10)8-14-5-2/h7,14H,4-6,8H2,1-3H3
InChIKeyLYEAXDLICHTFIX-UHFFFAOYSA-N
XLogP2.98
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-5-fluoro-3-propan-2-yl-1-azoniacyclohepta-1,3,5,7-tetraen-4-amine
CID 123998348
5-ethyl-6-methyl-2,7-dihydro-1H-1,4-diazepine
CID 118562952
4,7-diethyl-1-methyl-3H-azepin-1-ium-5,6-diamine
CID 123710469
N-butan-2-yl-5-prop-1-en-2-yl-3H-pyrrol-4-amine
CID 134478810

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine?
The IUPAC name of N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine (CID 163761013) is N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine is CCNCC1=C(CC)CC=NC(C)=C1F.
What is the InChIKey of N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine?
The InChIKey is LYEAXDLICHTFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-4-10-6-7-15-9(3)12(13)11(10)8-14-5-2/h7,14H,4-6,8H2,1-3H3.
What are the key properties of N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine?
N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine has a molecular weight of 210.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-6-fluoro-7-methyl-3H-azepin-5-yl)methyl]ethanamine is sourced from PubChem (CID 163761013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).