2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine

C13H26N4 — CID 107053556

IUPAC2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(C)(Cc1cn(C)nn1)C(C)C
InChIInChI=1S/C13H26N4/c1-6-7-14-10-13(4,11(2)3)8-12-9-17(5)16-15-12/h9,11,14H,6-8,10H2,1-5H3
InChIKeyZZIWERYGRSPYEQ-UHFFFAOYSA-N
MW238.38 g/mol
LogP2.02
Rot. Bonds7

About 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine

2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine (PubChem CID 107053556) has the molecular formula C13H26N4 and a molecular weight of 238.38 g/mol. Its IUPAC name is 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine
PubChem CID107053556
Molecular FormulaC13H26N4
Molecular Weight238.38 g/mol
Exact Mass238.22
IUPAC Name2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(C)(Cc1cn(C)nn1)C(C)C
InChIInChI=1S/C13H26N4/c1-6-7-14-10-13(4,11(2)3)8-12-9-17(5)16-15-12/h9,11,14H,6-8,10H2,1-5H3
InChIKeyZZIWERYGRSPYEQ-UHFFFAOYSA-N
XLogP2.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-pyridinyl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 104810948
3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107052835
4-(2,2-dimethylpropyl)-1-methyltriazole
CID 58079661
2-methyl-1-(2-methylpropylamino)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107057685
4-(1-methyltriazol-4-yl)-N-propylbutan-1-amine
CID 107054853
2,3-dimethyl-1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045738
2,3-dimethyl-N-propyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine
CID 83160211
2-[(1-methyltriazol-4-yl)methyl]-N-propylpentan-1-amine
CID 107052901
N-[2-[(1-methyltriazol-4-yl)methoxy]ethyl]propan-1-amine
CID 107044413
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2,3-dimethyl-N-propylbutan-1-amine
CID 83159945
2-ethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propan-2-ylhexan-1-amine
CID 107053176
4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole
CID 107057943

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine?
The IUPAC name of 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine (CID 107053556) is 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine.
What is the SMILES notation for 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine?
The canonical SMILES for 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine is CCCNCC(C)(Cc1cn(C)nn1)C(C)C.
What is the InChIKey of 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine?
The InChIKey is ZZIWERYGRSPYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4/c1-6-7-14-10-13(4,11(2)3)8-12-9-17(5)16-15-12/h9,11,14H,6-8,10H2,1-5H3.
What are the key properties of 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine?
2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine has a molecular weight of 238.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-[(1-methyltriazol-4-yl)methyl]-N-propylbutan-1-amine is sourced from PubChem (CID 107053556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).