N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine

C11H17BrN2S — CID 146229382

IUPACN-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine
SMILESCCSN(Cc1cncc(Br)c1)C(C)C
InChIInChI=1S/C11H17BrN2S/c1-4-15-14(9(2)3)8-10-5-11(12)7-13-6-10/h5-7,9H,4,8H2,1-3H3
InChIKeyABXOQHKUTGPBQX-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.72
Rot. Bonds5

About N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine

N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine (PubChem CID 146229382) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine
PubChem CID146229382
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine
SMILESCCSN(Cc1cncc(Br)c1)C(C)C
InChIInChI=1S/C11H17BrN2S/c1-4-15-14(9(2)3)8-10-5-11(12)7-13-6-10/h5-7,9H,4,8H2,1-3H3
InChIKeyABXOQHKUTGPBQX-UHFFFAOYSA-N
XLogP3.72
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-N,2-dimethylpropan-1-amine
CID 115596591
3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide
CID 104797303
3-bromo-5-(3-methylbutan-2-yloxymethyl)pyridine
CID 104809934
6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 146605081
2-[(5-bromo-3-pyridinyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 113454292
N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 104798126
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
N-[(5-bromo-3-pyridinyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116651487
1-N-[(5-bromo-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 104796853
2-[(5-bromo-3-pyridinyl)methyl]-3-methylbutan-1-ol
CID 104813158
1-(5-bromo-3-pyridinyl)-3-methylsulfonylbutan-2-ol
CID 115833451

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine (CID 146229382) is N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine is CCSN(Cc1cncc(Br)c1)C(C)C.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine?
The InChIKey is ABXOQHKUTGPBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-4-15-14(9(2)3)8-10-5-11(12)7-13-6-10/h5-7,9H,4,8H2,1-3H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine?
N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine has a molecular weight of 289.24 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine is sourced from PubChem (CID 146229382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).