5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile

C17H28N2O — CID 70618019

IUPAC5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile
SMILESCCN(CCCCC#N)CCC1(C)C=CC(OC)=CC1
InChIInChI=1S/C17H28N2O/c1-4-19(14-7-5-6-13-18)15-12-17(2)10-8-16(20-3)9-11-17/h8-10H,4-7,11-12,14-15H2,1-3H3
InChIKeySOFCFFQRYKEITM-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.89
Rot. Bonds9

About 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile

5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile (PubChem CID 70618019) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile.

Molecular Properties

Compound Name5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile
PubChem CID70618019
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile
SMILESCCN(CCCCC#N)CCC1(C)C=CC(OC)=CC1
InChIInChI=1S/C17H28N2O/c1-4-19(14-7-5-6-13-18)15-12-17(2)10-8-16(20-3)9-11-17/h8-10H,4-7,11-12,14-15H2,1-3H3
InChIKeySOFCFFQRYKEITM-UHFFFAOYSA-N
XLogP3.89
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145395211
ethane;2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394550
2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394624
ethane;2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394717
2-[1-[(3Z,7Z)-9-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394718
ethane;2-[1-[(3Z,7E)-8-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394816
ethane;2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394889
2-[1-[(3E,7Z)-4-methoxy-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394974
2-[1-[(3E)-4-(difluoromethoxy)-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile;ethane
CID 145395210
2-[1-[(3E)-4-methoxy-2-methylidenehexa-3,5-dienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394551
2-[1-[(3Z,7E)-8-(methoxymethyl)-2,5,6-trimethylidenedeca-3,7,9-trienyl]-4-methylpiperidin-4-yl]acetonitrile
CID 145394890

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile?
The IUPAC name of 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile (CID 70618019) is 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile.
What is the SMILES notation for 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile?
The canonical SMILES for 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile is CCN(CCCCC#N)CCC1(C)C=CC(OC)=CC1.
What is the InChIKey of 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile?
The InChIKey is SOFCFFQRYKEITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-19(14-7-5-6-13-18)15-12-17(2)10-8-16(20-3)9-11-17/h8-10H,4-7,11-12,14-15H2,1-3H3.
What are the key properties of 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile?
5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile has a molecular weight of 276.42 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[2-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)ethyl]amino]pentanenitrile is sourced from PubChem (CID 70618019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).