3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile

C17H18N2O — CID 138566598

IUPAC3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C1=CCC([C@H]2C[C@@H]2N)C=C1
InChIInChI=1S/C17H18N2O/c1-20-17-7-2-11(10-18)8-15(17)13-5-3-12(4-6-13)14-9-16(14)19/h2-3,5-8,12,14,16H,4,9,19H2,1H3/t12?,14-,16+/m1/s1
InChIKeyHUCPQYVNVOGNMG-TUJLOAKASA-N
MW266.34 g/mol
LogP2.87
Rot. Bonds3

About 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile

3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile (PubChem CID 138566598) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile
PubChem CID138566598
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C1=CCC([C@H]2C[C@@H]2N)C=C1
InChIInChI=1S/C17H18N2O/c1-20-17-7-2-11(10-18)8-15(17)13-5-3-12(4-6-13)14-9-16(14)19/h2-3,5-8,12,14,16H,4,9,19H2,1H3/t12?,14-,16+/m1/s1
InChIKeyHUCPQYVNVOGNMG-TUJLOAKASA-N
XLogP2.87
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile
CID 56654705
4-methoxy-3-[3-(methylamino)pyrazin-2-yl]benzonitrile
CID 106951570
4-[4-(4-methylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzonitrile
CID 19005313
3-[3-(aminomethyl)-4-methoxyphenyl]-4-methoxybenzonitrile
CID 106951075
3-(6-amino-2-cyclopropyl-5-methylpyrimidin-4-yl)-4-methoxybenzonitrile
CID 106951542
3-(6-bromo-2-pyridinyl)-4-methoxybenzonitrile
CID 106951430
3-(4-amino-1,2,5-thiadiazol-3-yl)-4-methoxybenzonitrile
CID 106951514
3-(5-amino-1,3,4-thiadiazol-2-yl)-4-methoxybenzonitrile
CID 106951468
4-[(2-aminocyclopropyl)methoxy]-3-phenylbenzonitrile
CID 174863977
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
CID 64734756
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
CID 115312973

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile?
The IUPAC name of 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile (CID 138566598) is 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1C1=CCC([C@H]2C[C@@H]2N)C=C1.
What is the InChIKey of 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile?
The InChIKey is HUCPQYVNVOGNMG-TUJLOAKASA-N. The full InChI is InChI=1S/C17H18N2O/c1-20-17-7-2-11(10-18)8-15(17)13-5-3-12(4-6-13)14-9-16(14)19/h2-3,5-8,12,14,16H,4,9,19H2,1H3/t12?,14-,16+/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile?
3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile has a molecular weight of 266.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexa-1,5-dien-1-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 138566598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).