1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine

C21H23N3 — CID 174877635

IUPAC1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2ccc3cncc(-c4ccccc4)c3c2)CC1
InChIInChI=1S/C21H23N3/c22-18-8-10-21(23,11-9-18)17-7-6-16-13-24-14-20(19(16)12-17)15-4-2-1-3-5-15/h1-7,12-14,18H,8-11,22-23H2
InChIKeyVZUUXWGHSUWCLD-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.96
Rot. Bonds2

About 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine

1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine (PubChem CID 174877635) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine
PubChem CID174877635
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2ccc3cncc(-c4ccccc4)c3c2)CC1
InChIInChI=1S/C21H23N3/c22-18-8-10-21(23,11-9-18)17-7-6-16-13-24-14-20(19(16)12-17)15-4-2-1-3-5-15/h1-7,12-14,18H,8-11,22-23H2
InChIKeyVZUUXWGHSUWCLD-UHFFFAOYSA-N
XLogP3.96
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine?
The IUPAC name of 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine (CID 174877635) is 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine is NC1CCC(N)(c2ccc3cncc(-c4ccccc4)c3c2)CC1.
What is the InChIKey of 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine?
The InChIKey is VZUUXWGHSUWCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c22-18-8-10-21(23,11-9-18)17-7-6-16-13-24-14-20(19(16)12-17)15-4-2-1-3-5-15/h1-7,12-14,18H,8-11,22-23H2.
What are the key properties of 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine?
1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine has a molecular weight of 317.44 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylisoquinolin-6-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 174877635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).