N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine

C17H21BrN2O — CID 115961429

IUPACN-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCc1cc(Br)cc(CNC(C)C)c1OCc1ccncc1
InChIInChI=1S/C17H21BrN2O/c1-12(2)20-10-15-9-16(18)8-13(3)17(15)21-11-14-4-6-19-7-5-14/h4-9,12,20H,10-11H2,1-3H3
InChIKeyUDDFCWACTYLEHW-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.23
Rot. Bonds6

About N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine

N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine (PubChem CID 115961429) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine
PubChem CID115961429
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCc1cc(Br)cc(CNC(C)C)c1OCc1ccncc1
InChIInChI=1S/C17H21BrN2O/c1-12(2)20-10-15-9-16(18)8-13(3)17(15)21-11-14-4-6-19-7-5-14/h4-9,12,20H,10-11H2,1-3H3
InChIKeyUDDFCWACTYLEHW-UHFFFAOYSA-N
XLogP4.23
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 115961396
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620351
1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115960973
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
N-[[5-bromo-3-methyl-2-(pyridin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 115961186
5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)benzaldehyde
CID 112620547
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805532

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine (CID 115961429) is N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine is Cc1cc(Br)cc(CNC(C)C)c1OCc1ccncc1.
What is the InChIKey of N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is UDDFCWACTYLEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12(2)20-10-15-9-16(18)8-13(3)17(15)21-11-14-4-6-19-7-5-14/h4-9,12,20H,10-11H2,1-3H3.
What are the key properties of N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine?
N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 349.27 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 115961429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).