N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane

C14H25ClN4 — CID 142961880

IUPACN-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane
SMILESCC.CN(/C=N/Cc1ccc(Cl)nc1)CCCCN
InChIInChI=1S/C12H19ClN4.C2H6/c1-17(7-3-2-6-14)10-15-8-11-4-5-12(13)16-9-11;1-2/h4-5,9-10H,2-3,6-8,14H2,1H3;1-2H3/b15-10+;
InChIKeyTUAUQOHBXLWJMI-GYVLLFFHSA-N
MW284.84 g/mol
LogP2.96
Rot. Bonds7

About N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane

N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane (PubChem CID 142961880) has the molecular formula C14H25ClN4 and a molecular weight of 284.84 g/mol. Its IUPAC name is N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane.

Molecular Properties

Compound NameN-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane
PubChem CID142961880
Molecular FormulaC14H25ClN4
Molecular Weight284.84 g/mol
Exact Mass284.18
IUPAC NameN-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane
SMILESCC.CN(/C=N/Cc1ccc(Cl)nc1)CCCCN
InChIInChI=1S/C12H19ClN4.C2H6/c1-17(7-3-2-6-14)10-15-8-11-4-5-12(13)16-9-11;1-2/h4-5,9-10H,2-3,6-8,14H2,1H3;1-2H3/b15-10+;
InChIKeyTUAUQOHBXLWJMI-GYVLLFFHSA-N
XLogP2.96
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.84
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane?
The IUPAC name of N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane (CID 142961880) is N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane.
What is the SMILES notation for N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane?
The canonical SMILES for N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane is CC.CN(/C=N/Cc1ccc(Cl)nc1)CCCCN.
What is the InChIKey of N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane?
The InChIKey is TUAUQOHBXLWJMI-GYVLLFFHSA-N. The full InChI is InChI=1S/C12H19ClN4.C2H6/c1-17(7-3-2-6-14)10-15-8-11-4-5-12(13)16-9-11;1-2/h4-5,9-10H,2-3,6-8,14H2,1H3;1-2H3/b15-10+;.
What are the key properties of N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane?
N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane has a molecular weight of 284.84 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N'-[(6-chloro-3-pyridinyl)methyl]-N-methylmethanimidamide;ethane is sourced from PubChem (CID 142961880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).