2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline

C16H23BrN2 — CID 43620149

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline
SMILESNc1cccc(Br)c1CN1CCC2CCCCC2C1
InChIInChI=1S/C16H23BrN2/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19/h3,6-7,12-13H,1-2,4-5,8-11,18H2
InChIKeyIOLYOYMENHOSMN-UHFFFAOYSA-N
MW323.28 g/mol
LogP4.04
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline (PubChem CID 43620149) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline
PubChem CID43620149
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline
SMILESNc1cccc(Br)c1CN1CCC2CCCCC2C1
InChIInChI=1S/C16H23BrN2/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19/h3,6-7,12-13H,1-2,4-5,8-11,18H2
InChIKeyIOLYOYMENHOSMN-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline with MolForge

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Related Compounds

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
1-[(2-amino-6-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55159357
2-(azocan-1-ylmethyl)-3-bromoaniline
CID 43349679
2-[1-[(2-amino-6-bromophenyl)methyl]piperidin-4-yl]oxyethanol
CID 82696390
1-[(2-amino-6-bromophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 43575533
3-bromo-2-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 60973615
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-6-nitroaniline
CID 107350908
2-[(2-amino-6-bromophenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512369
3-bromo-2-[(2-phenylpyrrolidin-1-yl)methyl]aniline
CID 43575573
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 114462333
3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43349667

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline (CID 43620149) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline is Nc1cccc(Br)c1CN1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline?
The InChIKey is IOLYOYMENHOSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c17-15-6-3-7-16(18)14(15)11-19-9-8-12-4-1-2-5-13(12)10-19/h3,6-7,12-13H,1-2,4-5,8-11,18H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline has a molecular weight of 323.28 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-bromoaniline is sourced from PubChem (CID 43620149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).