[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine

C18H35N3 — CID 65078315

IUPAC[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine
SMILESCCN1CCCC(CN)(N2CCC3CCCCC3C2)CC1
InChIInChI=1S/C18H35N3/c1-2-20-11-5-9-18(15-19,10-13-20)21-12-8-16-6-3-4-7-17(16)14-21/h16-17H,2-15,19H2,1H3
InChIKeyFUXIORANIRJTHS-UHFFFAOYSA-N
MW293.50 g/mol
LogP2.70
Rot. Bonds3

About [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine

[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine (PubChem CID 65078315) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine
PubChem CID65078315
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine
SMILESCCN1CCCC(CN)(N2CCC3CCCCC3C2)CC1
InChIInChI=1S/C18H35N3/c1-2-20-11-5-9-18(15-19,10-13-20)21-12-8-16-6-3-4-7-17(16)14-21/h16-17H,2-15,19H2,1H3
InChIKeyFUXIORANIRJTHS-UHFFFAOYSA-N
XLogP2.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine?
The IUPAC name of [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine (CID 65078315) is [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine.
What is the SMILES notation for [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine?
The canonical SMILES for [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine is CCN1CCCC(CN)(N2CCC3CCCCC3C2)CC1.
What is the InChIKey of [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine?
The InChIKey is FUXIORANIRJTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-2-20-11-5-9-18(15-19,10-13-20)21-12-8-16-6-3-4-7-17(16)14-21/h16-17H,2-15,19H2,1H3.
What are the key properties of [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine?
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine has a molecular weight of 293.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-ethylazepan-4-yl]methanamine is sourced from PubChem (CID 65078315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).