3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile

C15H20N2O — CID 113428864

IUPAC3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNC(C)(C)C1CC1
InChIInChI=1S/C15H20N2O/c1-15(2,13-5-6-13)17-10-12-8-11(9-16)4-7-14(12)18-3/h4,7-8,13,17H,5-6,10H2,1-3H3
InChIKeyJXPCKEYSOANVIV-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.85
Rot. Bonds5

About 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile

3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile (PubChem CID 113428864) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile
PubChem CID113428864
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNC(C)(C)C1CC1
InChIInChI=1S/C15H20N2O/c1-15(2,13-5-6-13)17-10-12-8-11(9-16)4-7-14(12)18-3/h4,7-8,13,17H,5-6,10H2,1-3H3
InChIKeyJXPCKEYSOANVIV-UHFFFAOYSA-N
XLogP2.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
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4-methoxy-3-[[(3-methoxycyclobutyl)amino]methyl]benzonitrile
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3-[(5-cyano-2-methoxyphenyl)methylamino]-2,2-dimethylpropanamide
CID 106276677
3-[[(1,3-dimethylpiperidin-4-yl)amino]methyl]-4-methoxybenzonitrile
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4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
CID 82937751
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
CID 114756535

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile (CID 113428864) is 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CNC(C)(C)C1CC1.
What is the InChIKey of 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile?
The InChIKey is JXPCKEYSOANVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-15(2,13-5-6-13)17-10-12-8-11(9-16)4-7-14(12)18-3/h4,7-8,13,17H,5-6,10H2,1-3H3.
What are the key properties of 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile?
3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 113428864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).