N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine

C10H20N4O — CID 115705135

IUPACN-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine
SMILESCOCCCNC(C)CCn1cncn1
InChIInChI=1S/C10H20N4O/c1-10(12-5-3-7-15-2)4-6-14-9-11-8-13-14/h8-10,12H,3-7H2,1-2H3
InChIKeyQKYGQBGPHSMNCW-UHFFFAOYSA-N
MW212.30 g/mol
LogP0.68
Rot. Bonds8

About N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine

N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine (PubChem CID 115705135) has the molecular formula C10H20N4O and a molecular weight of 212.30 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine
PubChem CID115705135
Molecular FormulaC10H20N4O
Molecular Weight212.30 g/mol
Exact Mass212.16
IUPAC NameN-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine
SMILESCOCCCNC(C)CCn1cncn1
InChIInChI=1S/C10H20N4O/c1-10(12-5-3-7-15-2)4-6-14-9-11-8-13-14/h8-10,12H,3-7H2,1-2H3
InChIKeyQKYGQBGPHSMNCW-UHFFFAOYSA-N
XLogP0.68
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[2-(1,2,4-triazol-1-yl)ethyl]pentan-2-amine
CID 62563995
(2R,3R)-3-methoxy-1-(1,2,4-triazol-1-yl)pentan-2-amine
CID 135133067
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
N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine;molecular hydrogen
CID 156801740
N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
CID 156801741
ethane;N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
CID 156868263
Ethane;molecular hydrogen;[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
CID 156868360
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]acetamide
CID 157037896

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine?
The IUPAC name of N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine (CID 115705135) is N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine.
What is the SMILES notation for N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine?
The canonical SMILES for N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine is COCCCNC(C)CCn1cncn1.
What is the InChIKey of N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine?
The InChIKey is QKYGQBGPHSMNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O/c1-10(12-5-3-7-15-2)4-6-14-9-11-8-13-14/h8-10,12H,3-7H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine?
N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine has a molecular weight of 212.30 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine is sourced from PubChem (CID 115705135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).