N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine

C17H21BrN2O — CID 83135465

IUPACN-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(OCc2ccc(CNC(C)C)cn2)ccc1Br
InChIInChI=1S/C17H21BrN2O/c1-12(2)19-9-14-4-5-15(20-10-14)11-21-16-6-7-17(18)13(3)8-16/h4-8,10,12,19H,9,11H2,1-3H3
InChIKeyHPFYNPNBKCEEEU-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.23
Rot. Bonds6

About N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine

N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine (PubChem CID 83135465) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine
PubChem CID83135465
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(OCc2ccc(CNC(C)C)cn2)ccc1Br
InChIInChI=1S/C17H21BrN2O/c1-12(2)19-9-14-4-5-15(20-10-14)11-21-16-6-7-17(18)13(3)8-16/h4-8,10,12,19H,9,11H2,1-3H3
InChIKeyHPFYNPNBKCEEEU-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-[[2-bromo-5-[(5-bromo-2-pyridinyl)methoxy]phenyl]methyl]propan-2-amine
CID 104796427
N-[[6-[(1-methylpyrazol-4-yl)oxymethyl]-3-pyridinyl]methyl]propan-2-amine
CID 116793594
N-[[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 83135292
N-cyclopropyl-4-methyl-3-[[4-[[5-[(propan-2-ylamino)methyl]-2-pyridinyl]methoxy]benzoyl]amino]benzamide
CID 11167366
N-[[5-[(4-methoxyphenyl)methoxy]-2-pyridinyl]methyl]propan-2-amine
CID 79782732
1-bromo-4-[(4-chlorophenyl)methoxy]-2-methylbenzene
CID 83133451
N-[[4-[(4-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63497866
1-bromo-4-[(3,4-dimethoxyphenyl)methoxy]-2-methylbenzene
CID 83134055
N-[[6-[(4-bromo-3-methylphenoxy)methyl]-2-pyridinyl]methyl]ethanamine
CID 106908616
3-[(4-bromo-3-methylphenoxy)methyl]-1-methylpyrazole
CID 83133039
N-[[4-[(3-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63498401
N-[[6-(3-bromo-4-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]propan-2-amine
CID 83232522

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine (CID 83135465) is N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine is Cc1cc(OCc2ccc(CNC(C)C)cn2)ccc1Br.
What is the InChIKey of N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is HPFYNPNBKCEEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12(2)19-9-14-4-5-15(20-10-14)11-21-16-6-7-17(18)13(3)8-16/h4-8,10,12,19H,9,11H2,1-3H3.
What are the key properties of N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine?
N-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]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-[[6-[(4-bromo-3-methylphenoxy)methyl]-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 83135465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).