N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine

C16H19BrN2O — CID 18778240

IUPACN-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCc1cccnc1
InChIInChI=1S/C16H19BrN2O/c1-2-7-18-11-14-9-15(17)5-6-16(14)20-12-13-4-3-8-19-10-13/h3-6,8-10,18H,2,7,11-12H2,1H3
InChIKeyKLKZIWOCGMBFML-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.92
Rot. Bonds7

About N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine

N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 18778240) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID18778240
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCc1cccnc1
InChIInChI=1S/C16H19BrN2O/c1-2-7-18-11-14-9-15(17)5-6-16(14)20-12-13-4-3-8-19-10-13/h3-6,8-10,18H,2,7,11-12H2,1H3
InChIKeyKLKZIWOCGMBFML-UHFFFAOYSA-N
XLogP3.92
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine
CID 63264975
N-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 43275372
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17055191
N-[[4-[(3-bromophenyl)methoxy]-3-pyridinyl]methyl]propan-1-amine
CID 82832297
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 66139711
N-[[5-bromo-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 60881052
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 2994076
N-[[2-chloro-6-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 114319478
2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol
CID 111421639

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine (CID 18778240) is N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)ccc1OCc1cccnc1.
What is the InChIKey of N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is KLKZIWOCGMBFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-2-7-18-11-14-9-15(17)5-6-16(14)20-12-13-4-3-8-19-10-13/h3-6,8-10,18H,2,7,11-12H2,1H3.
What are the key properties of N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 335.25 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 18778240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).