6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine

C21H30N4 — CID 70904133

IUPAC6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine
SMILESNCC1=CC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)CC=C1
InChIInChI=1S/C21H30N4/c22-13-15-2-1-3-16(10-15)18-11-17-4-7-24-14-20(17)21(12-18)25-19-5-8-23-9-6-19/h1-2,4,7,10-12,16-17,19-20,23-25H,3,5-6,8-9,13-14,22H2
InChIKeyZSPLMXKXOULSFR-UHFFFAOYSA-N
MW338.50 g/mol
LogP1.96
Rot. Bonds4

About 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine

6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine (PubChem CID 70904133) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine.

Molecular Properties

Compound Name6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine
PubChem CID70904133
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine
SMILESNCC1=CC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)CC=C1
InChIInChI=1S/C21H30N4/c22-13-15-2-1-3-16(10-15)18-11-17-4-7-24-14-20(17)21(12-18)25-19-5-8-23-9-6-19/h1-2,4,7,10-12,16-17,19-20,23-25H,3,5-6,8-9,13-14,22H2
InChIKeyZSPLMXKXOULSFR-UHFFFAOYSA-N
XLogP1.96
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine?
The IUPAC name of 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine (CID 70904133) is 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine.
What is the SMILES notation for 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine?
The canonical SMILES for 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine is NCC1=CC(C2=CC3C=CNCC3C(NC3CCNCC3)=C2)CC=C1.
What is the InChIKey of 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine?
The InChIKey is ZSPLMXKXOULSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4/c22-13-15-2-1-3-16(10-15)18-11-17-4-7-24-14-20(17)21(12-18)25-19-5-8-23-9-6-19/h1-2,4,7,10-12,16-17,19-20,23-25H,3,5-6,8-9,13-14,22H2.
What are the key properties of 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine?
6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine has a molecular weight of 338.50 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)cyclohexa-2,4-dien-1-yl]-N-piperidin-4-yl-1,2,4a,8a-tetrahydroisoquinolin-8-amine is sourced from PubChem (CID 70904133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).