N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine

C13H22BrN3 — CID 104856993

IUPACN-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cncc(Br)c1
InChIInChI=1S/C13H22BrN3/c1-3-6-17(4-2)7-5-15-9-12-8-13(14)11-16-10-12/h8,10-11,15H,3-7,9H2,1-2H3
InChIKeyJFCNGNMCCYVYHW-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.67
Rot. Bonds8

About N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine

N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (PubChem CID 104856993) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
PubChem CID104856993
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cncc(Br)c1
InChIInChI=1S/C13H22BrN3/c1-3-6-17(4-2)7-5-15-9-12-8-13(14)11-16-10-12/h8,10-11,15H,3-7,9H2,1-2H3
InChIKeyJFCNGNMCCYVYHW-UHFFFAOYSA-N
XLogP2.67
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.67
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-[(3,5-dibromophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107972005
N-[(5-bromo-3-pyridinyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 115778146
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine
CID 114503620
1-N-[(5-bromo-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 104796853
N'-ethyl-N'-propyl-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 115732705
N-[(3-bromo-5-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 107938733
N'-ethyl-N-(furan-3-ylmethyl)-N'-propylethane-1,2-diamine
CID 62575992
3-[(5-bromo-3-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 104796849
N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 104796774
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (CID 104856993) is N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine is CCCN(CC)CCNCc1cncc(Br)c1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The InChIKey is JFCNGNMCCYVYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-3-6-17(4-2)7-5-15-9-12-8-13(14)11-16-10-12/h8,10-11,15H,3-7,9H2,1-2H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine has a molecular weight of 300.24 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 104856993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).