4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride

C19H27Cl2N3 — CID 135351420

IUPAC4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride
SMILESCC(=Cc1ccc(C#N)cc1)C1CC1NC1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C19H25N3.2ClH/c1-13(10-14-2-4-15(12-20)5-3-14)18-11-19(18)22-17-8-6-16(21)7-9-17;;/h2-5,10,16-19,22H,6-9,11,21H2,1H3;2*1H
InChIKeyUMRAUDGNCRAVJZ-UHFFFAOYSA-N
MW368.35 g/mol
LogP4.05
Rot. Bonds4

About 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride

4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride (PubChem CID 135351420) has the molecular formula C19H27Cl2N3 and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride
PubChem CID135351420
Molecular FormulaC19H27Cl2N3
Molecular Weight368.35 g/mol
Exact Mass367.16
IUPAC Name4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride
SMILESCC(=Cc1ccc(C#N)cc1)C1CC1NC1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C19H25N3.2ClH/c1-13(10-14-2-4-15(12-20)5-3-14)18-11-19(18)22-17-8-6-16(21)7-9-17;;/h2-5,10,16-19,22H,6-9,11,21H2,1H3;2*1H
InChIKeyUMRAUDGNCRAVJZ-UHFFFAOYSA-N
XLogP4.05
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride (CID 135351420) is 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride is CC(=Cc1ccc(C#N)cc1)C1CC1NC1CCC(N)CC1.Cl.Cl.
What is the InChIKey of 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride?
The InChIKey is UMRAUDGNCRAVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3.2ClH/c1-13(10-14-2-4-15(12-20)5-3-14)18-11-19(18)22-17-8-6-16(21)7-9-17;;/h2-5,10,16-19,22H,6-9,11,21H2,1H3;2*1H.
What are the key properties of 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride?
4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride has a molecular weight of 368.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-aminocyclohexyl)amino]cyclopropyl]prop-1-enyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 135351420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).