4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile

C20H23N3 — CID 144917202

IUPAC4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile
SMILESCc1ccc(C(N)(CCC2CC2)c2ccc(C#N)cc2)cc1N
InChIInChI=1S/C20H23N3/c1-14-2-7-18(12-19(14)22)20(23,11-10-15-3-4-15)17-8-5-16(13-21)6-9-17/h2,5-9,12,15H,3-4,10-11,22-23H2,1H3
InChIKeyMDKXZXLONNCVKE-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.84
Rot. Bonds5

About 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile

4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile (PubChem CID 144917202) has the molecular formula C20H23N3 and a molecular weight of 305.43 g/mol. Its IUPAC name is 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile.

Molecular Properties

Compound Name4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile
PubChem CID144917202
Molecular FormulaC20H23N3
Molecular Weight305.43 g/mol
Exact Mass305.19
IUPAC Name4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile
SMILESCc1ccc(C(N)(CCC2CC2)c2ccc(C#N)cc2)cc1N
InChIInChI=1S/C20H23N3/c1-14-2-7-18(12-19(14)22)20(23,11-10-15-3-4-15)17-8-5-16(13-21)6-9-17/h2,5-9,12,15H,3-4,10-11,22-23H2,1H3
InChIKeyMDKXZXLONNCVKE-UHFFFAOYSA-N
XLogP3.84
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile?
The IUPAC name of 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile (CID 144917202) is 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile.
What is the SMILES notation for 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile?
The canonical SMILES for 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile is Cc1ccc(C(N)(CCC2CC2)c2ccc(C#N)cc2)cc1N.
What is the InChIKey of 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile?
The InChIKey is MDKXZXLONNCVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3/c1-14-2-7-18(12-19(14)22)20(23,11-10-15-3-4-15)17-8-5-16(13-21)6-9-17/h2,5-9,12,15H,3-4,10-11,22-23H2,1H3.
What are the key properties of 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile?
4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile has a molecular weight of 305.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile is sourced from PubChem (CID 144917202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).