N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine

C16H24BrN3O — CID 114412801

IUPACN-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine
SMILESCOCC1=CCN(c2ncc(Br)cc2CNC(C)C)CC1
InChIInChI=1S/C16H24BrN3O/c1-12(2)18-9-14-8-15(17)10-19-16(14)20-6-4-13(5-7-20)11-21-3/h4,8,10,12,18H,5-7,9,11H2,1-3H3
InChIKeyYURBUMLDSUTIFP-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.12
Rot. Bonds6

About N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine

N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine (PubChem CID 114412801) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine
PubChem CID114412801
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC NameN-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine
SMILESCOCC1=CCN(c2ncc(Br)cc2CNC(C)C)CC1
InChIInChI=1S/C16H24BrN3O/c1-12(2)18-9-14-8-15(17)10-19-16(14)20-6-4-13(5-7-20)11-21-3/h4,8,10,12,18H,5-7,9,11H2,1-3H3
InChIKeyYURBUMLDSUTIFP-UHFFFAOYSA-N
XLogP3.12
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-pyrrolidin-1-yl-3-pyridinyl)methyl]propan-2-amine
CID 62285747
5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 114410182
N-[[5-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazin-2-yl]methyl]propan-2-amine
CID 107380951
N-[[5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]propan-2-amine
CID 62284579
N-[[6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridinyl]methyl]propan-2-amine
CID 114412766
N-[[5-bromo-2-(2,3-dihydroindol-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 62280668
N-[[6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridazin-3-yl]methyl]propan-2-amine
CID 114412860
[6-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-5-methyl-3-pyridinyl]methanol
CID 114411439
N-[[5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-methylfuran-2-yl]methyl]propan-2-amine
CID 114413435
N-[(5-bromo-2-piperidin-1-yl-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 62281374
[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methanol
CID 114412419
N-[[2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]cyclopropanamine
CID 114412833

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine (CID 114412801) is N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine is COCC1=CCN(c2ncc(Br)cc2CNC(C)C)CC1.
What is the InChIKey of N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is YURBUMLDSUTIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-12(2)18-9-14-8-15(17)10-19-16(14)20-6-4-13(5-7-20)11-21-3/h4,8,10,12,18H,5-7,9,11H2,1-3H3.
What are the key properties of N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine?
N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 354.29 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 114412801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).