2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

C18H25N3 — CID 22570212

IUPAC2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(CCC1(N)CCCCC1)C2
InChIInChI=1S/C18H25N3/c19-13-15-4-5-17-14-21(10-6-16(17)12-15)11-9-18(20)7-2-1-3-8-18/h4-5,12H,1-3,6-11,14,20H2
InChIKeyJVEIIDJKAYSCAW-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.97
Rot. Bonds3

About 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile

2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (PubChem CID 22570212) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
PubChem CID22570212
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(CCC1(N)CCCCC1)C2
InChIInChI=1S/C18H25N3/c19-13-15-4-5-17-14-21(10-6-16(17)12-15)11-9-18(20)7-2-1-3-8-18/h4-5,12H,1-3,6-11,14,20H2
InChIKeyJVEIIDJKAYSCAW-UHFFFAOYSA-N
XLogP2.97
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The IUPAC name of 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile (CID 22570212) is 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The canonical SMILES for 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is N#Cc1ccc2c(c1)CCN(CCC1(N)CCCCC1)C2.
What is the InChIKey of 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
The InChIKey is JVEIIDJKAYSCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c19-13-15-4-5-17-14-21(10-6-16(17)12-15)11-9-18(20)7-2-1-3-8-18/h4-5,12H,1-3,6-11,14,20H2.
What are the key properties of 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile?
2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile has a molecular weight of 283.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminocyclohexyl)ethyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 22570212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).