4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine

C20H24BrN3 — CID 167787045

IUPAC4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine
SMILESCc1cccc(N2CCC(NC3CCCc4c(Br)cncc43)C2)c1
InChIInChI=1S/C20H24BrN3/c1-14-4-2-5-16(10-14)24-9-8-15(13-24)23-20-7-3-6-17-18(20)11-22-12-19(17)21/h2,4-5,10-12,15,20,23H,3,6-9,13H2,1H3
InChIKeyNMTSKNBFNSDBFK-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.40
Rot. Bonds3

About 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine

4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine (PubChem CID 167787045) has the molecular formula C20H24BrN3 and a molecular weight of 386.34 g/mol. Its IUPAC name is 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine.

Molecular Properties

Compound Name4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine
PubChem CID167787045
Molecular FormulaC20H24BrN3
Molecular Weight386.34 g/mol
Exact Mass385.12
IUPAC Name4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine
SMILESCc1cccc(N2CCC(NC3CCCc4c(Br)cncc43)C2)c1
InChIInChI=1S/C20H24BrN3/c1-14-4-2-5-16(10-14)24-9-8-15(13-24)23-20-7-3-6-17-18(20)11-22-12-19(17)21/h2,4-5,10-12,15,20,23H,3,6-9,13H2,1H3
InChIKeyNMTSKNBFNSDBFK-UHFFFAOYSA-N
XLogP4.40
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromophenyl)-1-(3-methylphenyl)piperidine
CID 84608920
N-methyl-1-(5-methyl-3-pyridinyl)pyrrolidin-3-amine
CID 107585704
2-imidazo[1,5-a]pyridin-7-yl-N-[1-(3-methylphenyl)pyrrolidin-3-yl]acetamide
CID 166310631
N-cyclopropyl-5-methyl-1-(3-methylphenyl)piperidin-3-amine
CID 83991728
ethane;1-(3-methylphenyl)pyrrolidin-3-ol
CID 168922938
5-bromo-4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine
CID 66343054
1-(3-methylphenyl)-N-propylpiperidin-4-amine
CID 43315485
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
CID 82690392
N-methyl-1-(5-methyl-3-pyridinyl)piperidin-3-amine
CID 107586864
1-(5-bromo-4-methyl-2-pyridinyl)-4-(3-methylphenyl)piperazine
CID 114870227
1-(5-bromo-4-methyl-2-pyridinyl)-N-(3-methylphenyl)piperidin-4-amine
CID 133403074
1-(4-bromo-3-methylphenyl)-N-methylpiperidin-4-amine
CID 60861630

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine?
The IUPAC name of 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine (CID 167787045) is 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine.
What is the SMILES notation for 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine?
The canonical SMILES for 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine is Cc1cccc(N2CCC(NC3CCCc4c(Br)cncc43)C2)c1.
What is the InChIKey of 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine?
The InChIKey is NMTSKNBFNSDBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3/c1-14-4-2-5-16(10-14)24-9-8-15(13-24)23-20-7-3-6-17-18(20)11-22-12-19(17)21/h2,4-5,10-12,15,20,23H,3,6-9,13H2,1H3.
What are the key properties of 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine?
4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine has a molecular weight of 386.34 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3-methylphenyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroisoquinolin-8-amine is sourced from PubChem (CID 167787045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).