1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile

C16H22N2O — CID 115241931

IUPAC1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(NCC2(C#N)CC2)cc1C(C)(C)C
InChIInChI=1S/C16H22N2O/c1-15(2,3)13-9-12(5-6-14(13)19-4)18-11-16(10-17)7-8-16/h5-6,9,18H,7-8,11H2,1-4H3
InChIKeyCVLMOHVPROYIOM-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.71
Rot. Bonds4

About 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile

1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile (PubChem CID 115241931) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile
PubChem CID115241931
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(NCC2(C#N)CC2)cc1C(C)(C)C
InChIInChI=1S/C16H22N2O/c1-15(2,3)13-9-12(5-6-14(13)19-4)18-11-16(10-17)7-8-16/h5-6,9,18H,7-8,11H2,1-4H3
InChIKeyCVLMOHVPROYIOM-UHFFFAOYSA-N
XLogP3.71
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[[(6-methoxynaphthalen-2-yl)amino]methyl]cyclopropane-1-carbonitrile
CID 115242037
3-[(3-ethyl-4-methoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247759
methyl 2-(3-tert-butyl-4-methoxyanilino)acetate
CID 115232645
3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline
CID 115214568
3-(3-tert-butyl-4-methoxyanilino)propan-1-ol
CID 115216613
1-(3-tert-butyl-4-methoxyphenyl)-2-methylcyclopropane-1-carbonitrile
CID 116842130
1-[(2-methoxy-4,6-dimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115241999
4-(3-tert-butyl-4-methoxyanilino)butan-1-ol
CID 115217345
N-(3-tert-butyl-4-methoxyphenyl)-3-cyanopropanamide
CID 115173478
1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242210
1-[[(2-methoxy-5-methylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242207
3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247765

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile (CID 115241931) is 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile is COc1ccc(NCC2(C#N)CC2)cc1C(C)(C)C.
What is the InChIKey of 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile?
The InChIKey is CVLMOHVPROYIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-15(2,3)13-9-12(5-6-14(13)19-4)18-11-16(10-17)7-8-16/h5-6,9,18H,7-8,11H2,1-4H3.
What are the key properties of 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile?
1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-4-methoxyanilino)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115241931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).