N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine

C12H20BrN3 — CID 107517389

IUPACN'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine
SMILESCCCNCCN(C)Cc1ncccc1Br
InChIInChI=1S/C12H20BrN3/c1-3-6-14-8-9-16(2)10-12-11(13)5-4-7-15-12/h4-5,7,14H,3,6,8-10H2,1-2H3
InChIKeyZXLVUGQMPSBONP-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.28
Rot. Bonds7

About N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine

N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine (PubChem CID 107517389) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine
PubChem CID107517389
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC NameN'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine
SMILESCCCNCCN(C)Cc1ncccc1Br
InChIInChI=1S/C12H20BrN3/c1-3-6-14-8-9-16(2)10-12-11(13)5-4-7-15-12/h4-5,7,14H,3,6,8-10H2,1-2H3
InChIKeyZXLVUGQMPSBONP-UHFFFAOYSA-N
XLogP2.28
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.28
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'-[(2-bromophenyl)methyl]-N-butyl-N'-methylethane-1,2-diamine
CID 62556809
N-[[2-[[methyl(prop-2-enyl)amino]methyl]-3-pyridinyl]methyl]propan-1-amine
CID 114199097
N'-(3-chloro-2-pyridinyl)-N'-methyl-N-propylethane-1,2-diamine
CID 62591421
N'-[[4-(dimethylamino)phenyl]methyl]-N'-methyl-N-propylethane-1,2-diamine
CID 113409088
N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106062206
N-methyl-N-[[3-(methylaminomethyl)-2-pyridinyl]methyl]pentan-1-amine
CID 114198997
N'-methyl-N-pentyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 62560428
N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine
CID 107517396
N'-[(2-bromophenyl)methyl]-N-(4-ethoxybutyl)-N'-methylethane-1,2-diamine
CID 62558202
1-[2-[methyl-[2-(propylamino)ethyl]amino]ethyl]pyridin-2-one
CID 82897249
N'-[(5-chlorofuran-2-yl)methyl]-N'-methyl-N-propylethane-1,2-diamine
CID 106684730
N'-[(3,4-dimethoxy-2-pyridinyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 103173267

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine (CID 107517389) is N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine is CCCNCCN(C)Cc1ncccc1Br.
What is the InChIKey of N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine?
The InChIKey is ZXLVUGQMPSBONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-3-6-14-8-9-16(2)10-12-11(13)5-4-7-15-12/h4-5,7,14H,3,6,8-10H2,1-2H3.
What are the key properties of N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine?
N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine has a molecular weight of 286.22 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-2-pyridinyl)methyl]-N'-methyl-N-propylethane-1,2-diamine is sourced from PubChem (CID 107517389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).