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

C17H25BrN2O — CID 115904024

IUPAC4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol
SMILESCc1cc(Br)cc(CN2CCC3C(CCCN3C)C2)c1O
InChIInChI=1S/C17H25BrN2O/c1-12-8-15(18)9-14(17(12)21)11-20-7-5-16-13(10-20)4-3-6-19(16)2/h8-9,13,16,21H,3-7,10-11H2,1-2H3
InChIKeyBNHFKMDTHIIPPE-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.38
Rot. Bonds2

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

4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol (PubChem CID 115904024) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol
PubChem CID115904024
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol
SMILESCc1cc(Br)cc(CN2CCC3C(CCCN3C)C2)c1O
InChIInChI=1S/C17H25BrN2O/c1-12-8-15(18)9-14(17(12)21)11-20-7-5-16-13(10-20)4-3-6-19(16)2/h8-9,13,16,21H,3-7,10-11H2,1-2H3
InChIKeyBNHFKMDTHIIPPE-UHFFFAOYSA-N
XLogP3.38
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-4-bromo-6-methylphenol
CID 115903877
[3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 114478897
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 114481273
4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553630
[3-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]furan-2-yl]methanamine
CID 81205816
4-bromo-2-methyl-6-[(4-propylpiperazin-1-yl)methyl]phenol
CID 112553308
6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 115722974
2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzoic acid
CID 81199224
4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylphenol
CID 112553312
4-bromo-2-[(2-ethylmorpholin-4-yl)methyl]-6-methylphenol
CID 112553400
2-[2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]ethanamine
CID 81200394
[4-fluoro-3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 81199439

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol?
The IUPAC name of 4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol (CID 115904024) is 4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol.
What is the SMILES notation for 4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol?
The canonical SMILES for 4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol is Cc1cc(Br)cc(CN2CCC3C(CCCN3C)C2)c1O.
What is the InChIKey of 4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol?
The InChIKey is BNHFKMDTHIIPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-12-8-15(18)9-14(17(12)21)11-20-7-5-16-13(10-20)4-3-6-19(16)2/h8-9,13,16,21H,3-7,10-11H2,1-2H3.
What are the key properties of 4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol?
4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol has a molecular weight of 353.30 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-6-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenol is sourced from PubChem (CID 115904024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).