4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride

C20H32Cl2N2 — CID 122641323

IUPAC4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride
SMILESCC(C)/C(=C\c1ccccc1)C1CC1NC1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C20H30N2.2ClH/c1-14(2)18(12-15-6-4-3-5-7-15)19-13-20(19)22-17-10-8-16(21)9-11-17;;/h3-7,12,14,16-17,19-20,22H,8-11,13,21H2,1-2H3;2*1H/b18-12+;;
InChIKeyVGINNQYWEZPBIP-JKXROLASSA-N
MW371.40 g/mol
LogP4.82
Rot. Bonds5

About 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride

4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride (PubChem CID 122641323) has the molecular formula C20H32Cl2N2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride
PubChem CID122641323
Molecular FormulaC20H32Cl2N2
Molecular Weight371.40 g/mol
Exact Mass370.19
IUPAC Name4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride
SMILESCC(C)/C(=C\c1ccccc1)C1CC1NC1CCC(N)CC1.Cl.Cl
InChIInChI=1S/C20H30N2.2ClH/c1-14(2)18(12-15-6-4-3-5-7-15)19-13-20(19)22-17-10-8-16(21)9-11-17;;/h3-7,12,14,16-17,19-20,22H,8-11,13,21H2,1-2H3;2*1H/b18-12+;;
InChIKeyVGINNQYWEZPBIP-JKXROLASSA-N
XLogP4.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride (CID 122641323) is 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride is CC(C)/C(=C\c1ccccc1)C1CC1NC1CCC(N)CC1.Cl.Cl.
What is the InChIKey of 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride?
The InChIKey is VGINNQYWEZPBIP-JKXROLASSA-N. The full InChI is InChI=1S/C20H30N2.2ClH/c1-14(2)18(12-15-6-4-3-5-7-15)19-13-20(19)22-17-10-8-16(21)9-11-17;;/h3-7,12,14,16-17,19-20,22H,8-11,13,21H2,1-2H3;2*1H/b18-12+;;.
What are the key properties of 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride?
4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 371.40 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]cyclohexane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 122641323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).