[3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine

C16H24BrN3 — CID 102814200

IUPAC[3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine
SMILESCN1CCCC2CN(c3cc(Br)cc(CN)c3)CCC21
InChIInChI=1S/C16H24BrN3/c1-19-5-2-3-13-11-20(6-4-16(13)19)15-8-12(10-18)7-14(17)9-15/h7-9,13,16H,2-6,10-11,18H2,1H3
InChIKeyMFJUHXMOQQQMBV-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.83
Rot. Bonds2

About [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine

[3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine (PubChem CID 102814200) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine
PubChem CID102814200
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC Name[3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine
SMILESCN1CCCC2CN(c3cc(Br)cc(CN)c3)CCC21
InChIInChI=1S/C16H24BrN3/c1-19-5-2-3-13-11-20(6-4-16(13)19)15-8-12(10-18)7-14(17)9-15/h7-9,13,16H,2-6,10-11,18H2,1H3
InChIKeyMFJUHXMOQQQMBV-UHFFFAOYSA-N
XLogP2.83
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-bromophenyl]methanamine
CID 102813555
[3-bromo-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
CID 102813941
[3-bromo-5-(3-propoxypiperidin-1-yl)phenyl]methanamine
CID 102813717
1-[3-(aminomethyl)-5-bromophenyl]pyrrolidine-3-carboxamide
CID 114081728
[4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanol
CID 81199227
3-fluoro-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzaldehyde
CID 106529342
2-amino-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzoic acid
CID 81199834
[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyrazin-2-yl]methanamine
CID 81198315
2-[3-chloro-4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81195884
1-[4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanamine
CID 81198752
[2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine
CID 81198314
4-bromo-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzonitrile
CID 114902056

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine?
The IUPAC name of [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine (CID 102814200) is [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine is CN1CCCC2CN(c3cc(Br)cc(CN)c3)CCC21.
What is the InChIKey of [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine?
The InChIKey is MFJUHXMOQQQMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3/c1-19-5-2-3-13-11-20(6-4-16(13)19)15-8-12(10-18)7-14(17)9-15/h7-9,13,16H,2-6,10-11,18H2,1H3.
What are the key properties of [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine?
[3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine has a molecular weight of 338.29 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine is sourced from PubChem (CID 102814200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).