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

C17H21BrN2O — CID 63264975

IUPACN-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCCc1cccnc1
InChIInChI=1S/C17H21BrN2O/c1-2-8-19-13-15-11-16(18)5-6-17(15)21-10-7-14-4-3-9-20-12-14/h3-6,9,11-12,19H,2,7-8,10,13H2,1H3
InChIKeyUOSFJBFHJOKHIX-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.97
Rot. Bonds8

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

N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine (PubChem CID 63264975) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine
PubChem CID63264975
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCCc1cccnc1
InChIInChI=1S/C17H21BrN2O/c1-2-8-19-13-15-11-16(18)5-6-17(15)21-10-7-14-4-3-9-20-12-14/h3-6,9,11-12,19H,2,7-8,10,13H2,1H3
InChIKeyUOSFJBFHJOKHIX-UHFFFAOYSA-N
XLogP3.97
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.97
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-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 18778240
3-[2-[4-bromo-2-(chloromethyl)phenoxy]ethyl]pyridine
CID 55167870
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 43275372
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
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
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
N-[[5-methyl-2-(2-phenylethoxy)phenyl]methyl]propan-1-amine
CID 63486581

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine (CID 63264975) is N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)ccc1OCCc1cccnc1.
What is the InChIKey of N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is UOSFJBFHJOKHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-2-8-19-13-15-11-16(18)5-6-17(15)21-10-7-14-4-3-9-20-12-14/h3-6,9,11-12,19H,2,7-8,10,13H2,1H3.
What are the key properties of N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine?
N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 349.27 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63264975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).