4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline

C17H19BrN2O — CID 82860022

IUPAC4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline
SMILESCOc1cc(NCc2cccc3c2NCCC3)ccc1Br
InChIInChI=1S/C17H19BrN2O/c1-21-16-10-14(7-8-15(16)18)20-11-13-5-2-4-12-6-3-9-19-17(12)13/h2,4-5,7-8,10,19-20H,3,6,9,11H2,1H3
InChIKeyRLDNCIBXTMLESP-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.43
Rot. Bonds4

About 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline

4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline (PubChem CID 82860022) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline
PubChem CID82860022
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline
SMILESCOc1cc(NCc2cccc3c2NCCC3)ccc1Br
InChIInChI=1S/C17H19BrN2O/c1-21-16-10-14(7-8-15(16)18)20-11-13-5-2-4-12-6-3-9-19-17(12)13/h2,4-5,7-8,10,19-20H,3,6,9,11H2,1H3
InChIKeyRLDNCIBXTMLESP-UHFFFAOYSA-N
XLogP4.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline
CID 114837968
2-methoxy-5-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)phenol
CID 80649181
N-(2,3-dihydro-1H-indol-7-ylmethyl)-3,4-dimethoxyaniline
CID 80650262
N-(2,3-dihydro-1H-indol-7-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114838905
4-ethoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline
CID 80649456
3-bromo-N-(2,3-dihydro-1H-indol-7-ylmethyl)aniline
CID 80650469
4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82857347
4-propyl-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline
CID 80649779
methyl N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)carbamate
CID 81423829
N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propan-2-amine
CID 80648504
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
CID 82859884

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline?
The IUPAC name of 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline (CID 82860022) is 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline is COc1cc(NCc2cccc3c2NCCC3)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline?
The InChIKey is RLDNCIBXTMLESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-21-16-10-14(7-8-15(16)18)20-11-13-5-2-4-12-6-3-9-19-17(12)13/h2,4-5,7-8,10,19-20H,3,6,9,11H2,1H3.
What are the key properties of 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline?
4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline has a molecular weight of 347.26 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline is sourced from PubChem (CID 82860022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).