N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine

C17H21BrN2O — CID 105025989

IUPACN-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Br)c1)c1cncc(OC)c1
InChIInChI=1S/C17H21BrN2O/c1-4-5-20-17(13-6-12(2)7-15(18)8-13)14-9-16(21-3)11-19-10-14/h6-11,17,20H,4-5H2,1-3H3
InChIKeyPTCIWAWNFIJTQB-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.25
Rot. Bonds6

About N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine

N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine (PubChem CID 105025989) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine
PubChem CID105025989
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)cc(Br)c1)c1cncc(OC)c1
InChIInChI=1S/C17H21BrN2O/c1-4-5-20-17(13-6-12(2)7-15(18)8-13)14-9-16(21-3)11-19-10-14/h6-11,17,20H,4-5H2,1-3H3
InChIKeyPTCIWAWNFIJTQB-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 105026163
N-[(5-methoxy-3-pyridinyl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 105025942
N-[(3-chloro-4-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 105025776
N-[(3-chloro-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]ethanamine
CID 105025798
N-[(5-methoxy-3-pyridinyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 114878523
N-[(5-methoxy-3-pyridinyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 105025951
N-[(5-methyl-3-pyridinyl)-(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 115374405
N-[(5-bromo-3-pyridinyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497258
N-[(3-bromo-5-methylphenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 104851374
N-[(4-ethoxyphenyl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105022903
N-[(3-chloro-2-pyridinyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 103444757
1-(5-methoxy-3-pyridinyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 105026226

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine (CID 105025989) is N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine is CCCNC(c1cc(C)cc(Br)c1)c1cncc(OC)c1.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine?
The InChIKey is PTCIWAWNFIJTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-4-5-20-17(13-6-12(2)7-15(18)8-13)14-9-16(21-3)11-19-10-14/h6-11,17,20H,4-5H2,1-3H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine?
N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine has a molecular weight of 349.27 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylphenyl)-(5-methoxy-3-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 105025989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).