4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline

C16H23BrN2 — CID 102725473

IUPAC4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
SMILESNc1ccc(CN2CCC[C@H]3CCCC[C@H]32)c(Br)c1
InChIInChI=1S/C16H23BrN2/c17-15-10-14(18)8-7-13(15)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11,18H2/t12-,16-/m1/s1
InChIKeyJDIMLCDEUONVJY-MLGOLLRUSA-N
MW323.28 g/mol
LogP4.19
Rot. Bonds2

About 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline

4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline (PubChem CID 102725473) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline.

Molecular Properties

Compound Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
PubChem CID102725473
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline
SMILESNc1ccc(CN2CCC[C@H]3CCCC[C@H]32)c(Br)c1
InChIInChI=1S/C16H23BrN2/c17-15-10-14(18)8-7-13(15)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11,18H2/t12-,16-/m1/s1
InChIKeyJDIMLCDEUONVJY-MLGOLLRUSA-N
XLogP4.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 63462733
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-fluoroaniline
CID 82746595
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-methoxyaniline
CID 107208571
(4aR,8aR)-1-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727810
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
3-bromo-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 60795850
1-[(4-amino-2-bromophenyl)methyl]piperidin-3-ol
CID 60791980
(4aS,8aR)-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6962645
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959759
1-[(4-bromophenyl)methyl]-2-cyclopentylpyrrolidine
CID 55192798
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoaniline
CID 82746353
3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
CID 54918462

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline?
The IUPAC name of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline (CID 102725473) is 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline.
What is the SMILES notation for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline?
The canonical SMILES for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline is Nc1ccc(CN2CCC[C@H]3CCCC[C@H]32)c(Br)c1.
What is the InChIKey of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline?
The InChIKey is JDIMLCDEUONVJY-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23BrN2/c17-15-10-14(18)8-7-13(15)11-19-9-3-5-12-4-1-2-6-16(12)19/h7-8,10,12,16H,1-6,9,11,18H2/t12-,16-/m1/s1.
What are the key properties of 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline?
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline has a molecular weight of 323.28 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-3-bromoaniline is sourced from PubChem (CID 102725473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).