1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine

C17H20BrN3O — CID 135164649

IUPAC1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine
SMILESBrc1ncccc1COc1cccc(CNCC2CNC2)c1
InChIInChI=1S/C17H20BrN3O/c18-17-15(4-2-6-21-17)12-22-16-5-1-3-13(7-16)8-19-9-14-10-20-11-14/h1-7,14,19-20H,8-12H2
InChIKeyKPPTZDMOFXSHES-UHFFFAOYSA-N
MW362.27 g/mol
LogP2.73
Rot. Bonds7

About 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine

1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine (PubChem CID 135164649) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine
PubChem CID135164649
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine
SMILESBrc1ncccc1COc1cccc(CNCC2CNC2)c1
InChIInChI=1S/C17H20BrN3O/c18-17-15(4-2-6-21-17)12-22-16-5-1-3-13(7-16)8-19-9-14-10-20-11-14/h1-7,14,19-20H,8-12H2
InChIKeyKPPTZDMOFXSHES-UHFFFAOYSA-N
XLogP2.73
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 120962035
N-[[3-[(4-iodophenyl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135164752
1-(azetidin-3-yl)-N-[[3-(4-chlorophenoxy)phenyl]methyl]methanamine
CID 135164635
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
CID 17151664
1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
CID 135164809
[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium
CID 135164753
N-(azetidin-3-ylmethyl)-2-(3-methoxyphenyl)ethanamine
CID 115207850
1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine
CID 135164671
1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
CID 135174192
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine
CID 135174816
N-[[3-[(2-bromophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63486878

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine?
The IUPAC name of 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine (CID 135164649) is 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine?
The canonical SMILES for 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine is Brc1ncccc1COc1cccc(CNCC2CNC2)c1.
What is the InChIKey of 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine?
The InChIKey is KPPTZDMOFXSHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c18-17-15(4-2-6-21-17)12-22-16-5-1-3-13(7-16)8-19-9-14-10-20-11-14/h1-7,14,19-20H,8-12H2.
What are the key properties of 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine?
1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine has a molecular weight of 362.27 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine is sourced from PubChem (CID 135164649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).