3,4-diimino-2-methylidenehexanenitrile;2-methylaniline

C14H18N4 — CID 142085232

IUPAC3,4-diimino-2-methylidenehexanenitrile;2-methylaniline
SMILESCc1ccccc1N.[H]/N=C(CC)/C(=N/[H])C(=C)C#N
InChIInChI=1S/C7H9N3.C7H9N/c1-3-6(9)7(10)5(2)4-8;1-6-4-2-3-5-7(6)8/h9-10H,2-3H2,1H3;2-5H,8H2,1H3/b9-6+,10-7+;
InChIKeyAVTJHQCTRMRXQG-BHSKDUGMSA-N
MW242.33 g/mol
LogP3.09
Rot. Bonds3

About 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline

3,4-diimino-2-methylidenehexanenitrile;2-methylaniline (PubChem CID 142085232) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline.

Molecular Properties

Compound Name3,4-diimino-2-methylidenehexanenitrile;2-methylaniline
PubChem CID142085232
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name3,4-diimino-2-methylidenehexanenitrile;2-methylaniline
SMILESCc1ccccc1N.[H]/N=C(CC)/C(=N/[H])C(=C)C#N
InChIInChI=1S/C7H9N3.C7H9N/c1-3-6(9)7(10)5(2)4-8;1-6-4-2-3-5-7(6)8/h9-10H,2-3H2,1H3;2-5H,8H2,1H3/b9-6+,10-7+;
InChIKeyAVTJHQCTRMRXQG-BHSKDUGMSA-N
XLogP3.09
TPSA97.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylaniline);propane
CID 158079245
ethane;2-methylaniline;propane
CID 144801075
CID 67897123
CID 67897123
CID 175394275
CID 175394275
2-methylaniline;dihydrochloride
CID 23331471
CID 159002136
CID 159002136
tris(2-methylaniline);phosphane
CID 158408493
ethane;methanamine;2-methylaniline
CID 91356397
2-methylaniline;2-methylprop-2-enoic acid
CID 175783727
deuteriomethane;2-methylaniline
CID 90744870
N,N-dimethylmethanamine;2-methylaniline
CID 174412120
2-methylaniline;2-methylpropane
CID 91027920

Frequently Asked Questions

What is the IUPAC name of 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline?
The IUPAC name of 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline (CID 142085232) is 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline.
What is the SMILES notation for 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline?
The canonical SMILES for 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline is Cc1ccccc1N.[H]/N=C(CC)/C(=N/[H])C(=C)C#N.
What is the InChIKey of 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline?
The InChIKey is AVTJHQCTRMRXQG-BHSKDUGMSA-N. The full InChI is InChI=1S/C7H9N3.C7H9N/c1-3-6(9)7(10)5(2)4-8;1-6-4-2-3-5-7(6)8/h9-10H,2-3H2,1H3;2-5H,8H2,1H3/b9-6+,10-7+;.
What are the key properties of 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline?
3,4-diimino-2-methylidenehexanenitrile;2-methylaniline has a molecular weight of 242.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diimino-2-methylidenehexanenitrile;2-methylaniline is sourced from PubChem (CID 142085232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).