5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile

C12H16N2O — CID 117292799

IUPAC5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile
SMILESCOc1c(C)cc(CCCN)cc1C#N
InChIInChI=1S/C12H16N2O/c1-9-6-10(4-3-5-13)7-11(8-14)12(9)15-2/h6-7H,3-5,13H2,1-2H3
InChIKeyUAPGNDIMCZIEBV-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.77
Rot. Bonds4

About 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile

5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile (PubChem CID 117292799) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile.

Molecular Properties

Compound Name5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile
PubChem CID117292799
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile
SMILESCOc1c(C)cc(CCCN)cc1C#N
InChIInChI=1S/C12H16N2O/c1-9-6-10(4-3-5-13)7-11(8-14)12(9)15-2/h6-7H,3-5,13H2,1-2H3
InChIKeyUAPGNDIMCZIEBV-UHFFFAOYSA-N
XLogP1.77
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-aminooxyethyl)-2-methoxy-3-methylbenzonitrile
CID 117294814
3-(3-chloro-4-methoxy-5-methylphenyl)propan-1-amine
CID 84783186
5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile
CID 90212561
4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine
CID 117433058
5-(aminomethyl)-2,3-dimethoxybenzonitrile
CID 117282956
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
3-fluoro-2-methoxy-5-[2-(methylamino)ethyl]benzonitrile
CID 117297397
5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile
CID 117294769
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
3-(3-chloro-2-methoxy-4,6-dimethylphenyl)propan-1-amine
CID 117328034
3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane
CID 144504819
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile?
The IUPAC name of 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile (CID 117292799) is 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile.
What is the SMILES notation for 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile?
The canonical SMILES for 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile is COc1c(C)cc(CCCN)cc1C#N.
What is the InChIKey of 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile?
The InChIKey is UAPGNDIMCZIEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-6-10(4-3-5-13)7-11(8-14)12(9)15-2/h6-7H,3-5,13H2,1-2H3.
What are the key properties of 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile?
5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile is sourced from PubChem (CID 117292799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).