cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile

C20H39N3O2 — CID 143550150

IUPACcis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile
SMILESCCN.COC(C)C[C@@]1(C)CCCC[C@H]1C.N#CC1CCCN1C=O
InChIInChI=1S/C12H24O.C6H8N2O.C2H7N/c1-10-7-5-6-8-12(10,3)9-11(2)13-4;7-4-6-2-1-3-8(6)5-9;1-2-3/h10-11H,5-9H2,1-4H3;5-6H,1-3H2;2-3H2,1H3/t10-,11?,12-;;/m1../s1
InChIKeyZLIYPHJDEWMXHT-JXIQBYSYSA-N
MW353.55 g/mol
LogP3.72
Rot. Bonds4

About cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile

cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile (PubChem CID 143550150) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile
PubChem CID143550150
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Namecis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile
SMILESCCN.COC(C)C[C@@]1(C)CCCC[C@H]1C.N#CC1CCCN1C=O
InChIInChI=1S/C12H24O.C6H8N2O.C2H7N/c1-10-7-5-6-8-12(10,3)9-11(2)13-4;7-4-6-2-1-3-8(6)5-9;1-2-3/h10-11H,5-9H2,1-4H3;5-6H,1-3H2;2-3H2,1H3/t10-,11?,12-;;/m1../s1
InChIKeyZLIYPHJDEWMXHT-JXIQBYSYSA-N
XLogP3.72
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(1-methoxyethyl)pyrrolidine-1-carbaldehyde
CID 170767969
1-(butan-2-ylamino)-2-methylcyclohexane-1-carbonitrile
CID 61023996
4-fluoro-1-formylpiperidine-2-carbonitrile
CID 143240039
(1S)-5-(2-aminopropyl)-2-[(4-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one;1-formylpiperidine-2-carbonitrile
CID 143319046
ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate
CID 141026925
methyl 2-(2-cyanopiperidin-1-yl)butanoate
CID 12957470
cis-(1R,2S)-1,2-dimethylcyclohexane-1-carbaldehyde
CID 131195965
1-(2-aminoacetyl)piperidine-2-carbonitrile;butan-1-amine
CID 142937073
(3aS,6aR)-2-methoxy-1,2,3,3a,4,5,6,6a-octahydropentalene;1-(2-aminoacetyl)pyrrolidine-2-carbonitrile;ethane
CID 143550252
1-(aminomethyl)-N-(1-methoxypropan-2-yl)-N,2-dimethylcyclohexan-1-amine
CID 61453024
(2R)-2-ethylpyrrolidine-1-carbaldehyde
CID 59526694
1,2-dimethylcycloundecane-1-carbaldehyde
CID 138734446

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile?
The IUPAC name of cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile (CID 143550150) is cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile.
What is the SMILES notation for cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile?
The canonical SMILES for cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile is CCN.COC(C)C[C@@]1(C)CCCC[C@H]1C.N#CC1CCCN1C=O.
What is the InChIKey of cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile?
The InChIKey is ZLIYPHJDEWMXHT-JXIQBYSYSA-N. The full InChI is InChI=1S/C12H24O.C6H8N2O.C2H7N/c1-10-7-5-6-8-12(10,3)9-11(2)13-4;7-4-6-2-1-3-8(6)5-9;1-2-3/h10-11H,5-9H2,1-4H3;5-6H,1-3H2;2-3H2,1H3/t10-,11?,12-;;/m1../s1.
What are the key properties of cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile?
cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile has a molecular weight of 353.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-(2-methoxypropyl)-1,2-dimethylcyclohexane;ethanamine;1-formylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 143550150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).