cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile

C17H24N2O — CID 100957093

IUPACcis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile
SMILESCOc1cccc(C[C@]2(C)C[C@]2(C#N)NC(C)(C)C)c1
InChIInChI=1S/C17H24N2O/c1-15(2,3)19-17(12-18)11-16(17,4)10-13-7-6-8-14(9-13)20-5/h6-9,19H,10-11H2,1-5H3/t16-,17-/m1/s1
InChIKeyFLNBVUTZNQAGSZ-IAGOWNOFSA-N
MW272.39 g/mol
LogP3.30
Rot. Bonds4

About cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile

cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile (PubChem CID 100957093) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile
PubChem CID100957093
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Namecis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile
SMILESCOc1cccc(C[C@]2(C)C[C@]2(C#N)NC(C)(C)C)c1
InChIInChI=1S/C17H24N2O/c1-15(2,3)19-17(12-18)11-16(17,4)10-13-7-6-8-14(9-13)20-5/h6-9,19H,10-11H2,1-5H3/t16-,17-/m1/s1
InChIKeyFLNBVUTZNQAGSZ-IAGOWNOFSA-N
XLogP3.30
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65389386
3-[(3-methoxyphenyl)methyl]oxetane-3-carbonitrile
CID 116930034
N-[[1-[(3-methoxyphenyl)methyl]cyclobutyl]methyl]-2-methylpropan-2-amine
CID 65194679
1-[(3-methoxyphenyl)methyl]cyclopropan-1-ol
CID 62669869
2-[(3-methoxyphenyl)methyl]-2-methylbutanenitrile
CID 65378065
1-[(1-fluorocyclobutyl)methyl]-3-methoxybenzene
CID 84720329
N-(2-cyanopropan-2-yl)-2-(3-methoxyphenyl)acetamide
CID 54904477
3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234271
4-fluoro-4-[(3-methoxyphenyl)methyl]piperidine
CID 83823063
1-[(3-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 82129111
2-[(3-methoxyphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129500
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile (CID 100957093) is cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile is COc1cccc(C[C@]2(C)C[C@]2(C#N)NC(C)(C)C)c1.
What is the InChIKey of cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile?
The InChIKey is FLNBVUTZNQAGSZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H24N2O/c1-15(2,3)19-17(12-18)11-16(17,4)10-13-7-6-8-14(9-13)20-5/h6-9,19H,10-11H2,1-5H3/t16-,17-/m1/s1.
What are the key properties of cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile?
cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(tert-butylamino)-2-[(3-methoxyphenyl)methyl]-2-methylcyclopropane-1-carbonitrile is sourced from PubChem (CID 100957093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).