2-amino-5-[bis(3-methylbutyl)amino]benzonitrile

C17H27N3 — CID 107869201

IUPAC2-amino-5-[bis(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(CCC(C)C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C17H27N3/c1-13(2)7-9-20(10-8-14(3)4)16-5-6-17(19)15(11-16)12-18/h5-6,11,13-14H,7-10,19H2,1-4H3
InChIKeySYBMGPIMQMZWPE-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.04
Rot. Bonds7

About 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile

2-amino-5-[bis(3-methylbutyl)amino]benzonitrile (PubChem CID 107869201) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[bis(3-methylbutyl)amino]benzonitrile
PubChem CID107869201
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name2-amino-5-[bis(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(CCC(C)C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C17H27N3/c1-13(2)7-9-20(10-8-14(3)4)16-5-6-17(19)15(11-16)12-18/h5-6,11,13-14H,7-10,19H2,1-4H3
InChIKeySYBMGPIMQMZWPE-UHFFFAOYSA-N
XLogP4.04
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[methyl(3-methylbutyl)amino]benzonitrile
CID 115499206
2-amino-5-[methyl(2-methylpropyl)amino]benzonitrile
CID 115499082
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455
2-amino-5-[(1R)-1-(methylamino)ethyl]benzonitrile
CID 130835057
2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
CID 115499378
2-amino-5-[2,2-dimethylpropyl(methyl)amino]benzonitrile
CID 115499344
2-amino-5-[2-[di(propan-2-yl)amino]ethylamino]benzonitrile
CID 115498963
2-amino-5-[1-(dimethylamino)propan-2-ylamino]benzonitrile
CID 82944887
2-amino-5-(N-ethyl-4-methylanilino)benzonitrile
CID 115499366
4-N-methyl-4-N-(3-methylbutyl)benzene-1,2,4-triamine
CID 106750518
2-amino-5-(2-methylpropylamino)benzonitrile
CID 115498956
4-methyl-N,N-bis(3-methylbutyl)aniline
CID 138414456

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile?
The IUPAC name of 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile (CID 107869201) is 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile?
The canonical SMILES for 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile is CC(C)CCN(CCC(C)C)c1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile?
The InChIKey is SYBMGPIMQMZWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-13(2)7-9-20(10-8-14(3)4)16-5-6-17(19)15(11-16)12-18/h5-6,11,13-14H,7-10,19H2,1-4H3.
What are the key properties of 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile?
2-amino-5-[bis(3-methylbutyl)amino]benzonitrile has a molecular weight of 273.42 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[bis(3-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 107869201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).