N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine

C25H31N3O — CID 67076033

IUPACN-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine
SMILESCCC(N)C1(c2ccc(OC)cc2)CCC(Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C25H31N3O/c1-3-24(26)25(20-5-8-23(29-2)9-6-20)13-10-21(11-14-25)28-22-7-4-19-17-27-15-12-18(19)16-22/h4-9,12,15-17,21,24,28H,3,10-11,13-14,26H2,1-2H3
InChIKeyRBMLFOQLFNJMOC-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.27
Rot. Bonds6

About N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine

N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine (PubChem CID 67076033) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine.

Molecular Properties

Compound NameN-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine
PubChem CID67076033
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC NameN-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine
SMILESCCC(N)C1(c2ccc(OC)cc2)CCC(Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C25H31N3O/c1-3-24(26)25(20-5-8-23(29-2)9-6-20)13-10-21(11-14-25)28-22-7-4-19-17-27-15-12-18(19)16-22/h4-9,12,15-17,21,24,28H,3,10-11,13-14,26H2,1-2H3
InChIKeyRBMLFOQLFNJMOC-UHFFFAOYSA-N
XLogP5.27
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine?
The IUPAC name of N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine (CID 67076033) is N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine.
What is the SMILES notation for N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine?
The canonical SMILES for N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine is CCC(N)C1(c2ccc(OC)cc2)CCC(Nc2ccc3cnccc3c2)CC1.
What is the InChIKey of N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine?
The InChIKey is RBMLFOQLFNJMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-3-24(26)25(20-5-8-23(29-2)9-6-20)13-10-21(11-14-25)28-22-7-4-19-17-27-15-12-18(19)16-22/h4-9,12,15-17,21,24,28H,3,10-11,13-14,26H2,1-2H3.
What are the key properties of N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine?
N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine has a molecular weight of 389.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminopropyl)-4-(4-methoxyphenyl)cyclohexyl]isoquinolin-6-amine is sourced from PubChem (CID 67076033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).