2-(1-amino-4-methoxycyclohexyl)acetonitrile

C9H16N2O — CID 155664296

IUPAC2-(1-amino-4-methoxycyclohexyl)acetonitrile
SMILESCOC1CCC(N)(CC#N)CC1
InChIInChI=1S/C9H16N2O/c1-12-8-2-4-9(11,5-3-8)6-7-10/h8H,2-6,11H2,1H3
InChIKeyNWQBHVJBCIJECC-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.19
Rot. Bonds2

About 2-(1-amino-4-methoxycyclohexyl)acetonitrile

2-(1-amino-4-methoxycyclohexyl)acetonitrile (PubChem CID 155664296) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(1-amino-4-methoxycyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-(1-amino-4-methoxycyclohexyl)acetonitrile
PubChem CID155664296
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-(1-amino-4-methoxycyclohexyl)acetonitrile
SMILESCOC1CCC(N)(CC#N)CC1
InChIInChI=1S/C9H16N2O/c1-12-8-2-4-9(11,5-3-8)6-7-10/h8H,2-6,11H2,1H3
InChIKeyNWQBHVJBCIJECC-UHFFFAOYSA-N
XLogP1.19
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-4-methoxycyclohexyl)acetonitrile?
The IUPAC name of 2-(1-amino-4-methoxycyclohexyl)acetonitrile (CID 155664296) is 2-(1-amino-4-methoxycyclohexyl)acetonitrile.
What is the SMILES notation for 2-(1-amino-4-methoxycyclohexyl)acetonitrile?
The canonical SMILES for 2-(1-amino-4-methoxycyclohexyl)acetonitrile is COC1CCC(N)(CC#N)CC1.
What is the InChIKey of 2-(1-amino-4-methoxycyclohexyl)acetonitrile?
The InChIKey is NWQBHVJBCIJECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-12-8-2-4-9(11,5-3-8)6-7-10/h8H,2-6,11H2,1H3.
What are the key properties of 2-(1-amino-4-methoxycyclohexyl)acetonitrile?
2-(1-amino-4-methoxycyclohexyl)acetonitrile has a molecular weight of 168.24 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-methoxycyclohexyl)acetonitrile is sourced from PubChem (CID 155664296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).