N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C11H22N2O — CID 79503904

IUPACN-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCC(COC)NC1=NCCCCC1
InChIInChI=1S/C11H22N2O/c1-3-10(9-14-2)13-11-7-5-4-6-8-12-11/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyJNXXQKXIHLKAAM-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.97
Rot. Bonds4

About N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79503904) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79503904
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC NameN-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCC(COC)NC1=NCCCCC1
InChIInChI=1S/C11H22N2O/c1-3-10(9-14-2)13-11-7-5-4-6-8-12-11/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyJNXXQKXIHLKAAM-UHFFFAOYSA-N
XLogP1.97
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79503904) is N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCC(COC)NC1=NCCCCC1.
What is the InChIKey of N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is JNXXQKXIHLKAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-3-10(9-14-2)13-11-7-5-4-6-8-12-11/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 198.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxybutan-2-yl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79503904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).