4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile

C14H20N4 — CID 104711678

IUPAC4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(CN1CCCC1)Nc1cc(C#N)ccc1N
InChIInChI=1S/C14H20N4/c1-11(10-18-6-2-3-7-18)17-14-8-12(9-15)4-5-13(14)16/h4-5,8,11,17H,2-3,6-7,10,16H2,1H3
InChIKeyNZCPGMHVDANTKF-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.04
Rot. Bonds4

About 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile

4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile (PubChem CID 104711678) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile
PubChem CID104711678
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile
SMILESCC(CN1CCCC1)Nc1cc(C#N)ccc1N
InChIInChI=1S/C14H20N4/c1-11(10-18-6-2-3-7-18)17-14-8-12(9-15)4-5-13(14)16/h4-5,8,11,17H,2-3,6-7,10,16H2,1H3
InChIKeyNZCPGMHVDANTKF-UHFFFAOYSA-N
XLogP2.04
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
4-amino-3-(4-methylhexan-2-ylamino)benzonitrile
CID 104712068
4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
CID 104711374
2-amino-3-(1-piperidin-1-ylpropan-2-ylamino)benzonitrile
CID 104716480
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827513
4-methyl-3-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 62590164
2-fluoro-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,4-diamine
CID 54952869
1-N-(1-pyrrolidin-1-ylpropan-2-yl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 61475029
4-amino-3-[(1-ethylpiperidin-3-yl)amino]benzonitrile
CID 104711681
4-cyano-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 105055659
4-methyl-1-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 62912151

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile (CID 104711678) is 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile is CC(CN1CCCC1)Nc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile?
The InChIKey is NZCPGMHVDANTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-11(10-18-6-2-3-7-18)17-14-8-12(9-15)4-5-13(14)16/h4-5,8,11,17H,2-3,6-7,10,16H2,1H3.
What are the key properties of 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile?
4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 104711678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).