N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine

C11H22N4O — CID 115709725

IUPACN-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine
SMILESCOCCCCNC(C)CCn1cncn1
InChIInChI=1S/C11H22N4O/c1-11(13-6-3-4-8-16-2)5-7-15-10-12-9-14-15/h9-11,13H,3-8H2,1-2H3
InChIKeyKIBYTUYXDQZNAU-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.07
Rot. Bonds9

About N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine

N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine (PubChem CID 115709725) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine.

Molecular Properties

Compound NameN-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine
PubChem CID115709725
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC NameN-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine
SMILESCOCCCCNC(C)CCn1cncn1
InChIInChI=1S/C11H22N4O/c1-11(13-6-3-4-8-16-2)5-7-15-10-12-9-14-15/h9-11,13H,3-8H2,1-2H3
InChIKeyKIBYTUYXDQZNAU-UHFFFAOYSA-N
XLogP1.07
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-propan-2-yl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 61387138
N-propan-2-yl-2-(1,2,4-triazol-1-yl)butan-1-amine
CID 62447180
N-ethyl-3-(1,2,4-triazol-1-yl)hexan-1-amine
CID 143506335
N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]propan-2-amine
CID 156563763
molecular hydrogen;N-[[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methyl]butan-2-amine
CID 156801663
ethane;N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
CID 157037933
1-(Propan-2-ylamino)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 43165943
N-propyl-4-(1,2,4-triazol-1-yl)butan-2-amine
CID 61752196
N-Propyl-3-(1H-1,2,4-triazol-1-yl)oxan-4-amine
CID 61752390
N-ethyl-4-(1,2,4-triazol-1-yl)butan-2-amine
CID 61753559
N-ethyl-3-(1,2,4-triazol-1-yl)oxan-4-amine
CID 61753757
N-ethyl-5-(1,2,4-triazol-1-yl)pentan-2-amine
CID 61943302

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine?
The IUPAC name of N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine (CID 115709725) is N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine.
What is the SMILES notation for N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine?
The canonical SMILES for N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine is COCCCCNC(C)CCn1cncn1.
What is the InChIKey of N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine?
The InChIKey is KIBYTUYXDQZNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-11(13-6-3-4-8-16-2)5-7-15-10-12-9-14-15/h9-11,13H,3-8H2,1-2H3.
What are the key properties of N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine?
N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine has a molecular weight of 226.32 g/mol, XLogP of 1.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine is sourced from PubChem (CID 115709725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).