4-(cyclobutylmethylamino)-3-methoxybenzonitrile

C13H16N2O — CID 104843580

IUPAC4-(cyclobutylmethylamino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCC1CCC1
InChIInChI=1S/C13H16N2O/c1-16-13-7-11(8-14)5-6-12(13)15-9-10-3-2-4-10/h5-7,10,15H,2-4,9H2,1H3
InChIKeyGNRRNXBNTRRDNO-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.78
Rot. Bonds4

About 4-(cyclobutylmethylamino)-3-methoxybenzonitrile

4-(cyclobutylmethylamino)-3-methoxybenzonitrile (PubChem CID 104843580) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-(cyclobutylmethylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(cyclobutylmethylamino)-3-methoxybenzonitrile
PubChem CID104843580
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-(cyclobutylmethylamino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCC1CCC1
InChIInChI=1S/C13H16N2O/c1-16-13-7-11(8-14)5-6-12(13)15-9-10-3-2-4-10/h5-7,10,15H,2-4,9H2,1H3
InChIKeyGNRRNXBNTRRDNO-UHFFFAOYSA-N
XLogP2.78
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-(piperidin-3-ylmethylamino)benzonitrile
CID 113460318
3-methoxy-4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102897797
4-[[2-(aminomethyl)cyclopentyl]amino]-3-methoxybenzonitrile
CID 113460277
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-(heptylamino)-3-methoxybenzonitrile
CID 104848308
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
4-(4-hydroxybutylamino)-3-methoxybenzonitrile
CID 104848657
4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374
4-[(2,2-dimethylcyclopentyl)amino]-3-methoxybenzonitrile
CID 104848349

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethylamino)-3-methoxybenzonitrile?
The IUPAC name of 4-(cyclobutylmethylamino)-3-methoxybenzonitrile (CID 104843580) is 4-(cyclobutylmethylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(cyclobutylmethylamino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(cyclobutylmethylamino)-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCC1CCC1.
What is the InChIKey of 4-(cyclobutylmethylamino)-3-methoxybenzonitrile?
The InChIKey is GNRRNXBNTRRDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-16-13-7-11(8-14)5-6-12(13)15-9-10-3-2-4-10/h5-7,10,15H,2-4,9H2,1H3.
What are the key properties of 4-(cyclobutylmethylamino)-3-methoxybenzonitrile?
4-(cyclobutylmethylamino)-3-methoxybenzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 104843580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).