2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine

C14H28N4 — CID 80681632

IUPAC2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
SMILESCC(C)CC(CC(C)C)NCCc1ncn(C)n1
InChIInChI=1S/C14H28N4/c1-11(2)8-13(9-12(3)4)15-7-6-14-16-10-18(5)17-14/h10-13,15H,6-9H2,1-5H3
InChIKeyCXWJAWQOMRXSFP-UHFFFAOYSA-N
MW252.41 g/mol
LogP2.41
Rot. Bonds8

About 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine

2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine (PubChem CID 80681632) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine.

Molecular Properties

Compound Name2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
PubChem CID80681632
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC Name2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine
SMILESCC(C)CC(CC(C)C)NCCc1ncn(C)n1
InChIInChI=1S/C14H28N4/c1-11(2)8-13(9-12(3)4)15-7-6-14-16-10-18(5)17-14/h10-13,15H,6-9H2,1-5H3
InChIKeyCXWJAWQOMRXSFP-UHFFFAOYSA-N
XLogP2.41
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 80681550
3-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]butanoic acid
CID 103258027
1-methylsulfonyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 80682240
1-(4-iodophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681094
1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681080
1-(4-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 103911360
4-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]phenol
CID 115494455
1-(2,5-difluoro-4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 80681764
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
CID 80685309
1-(4-methylphenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
CID 80681237
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-(propan-2-ylamino)ethanesulfonamide
CID 80689548

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine?
The IUPAC name of 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine (CID 80681632) is 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine.
What is the SMILES notation for 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine?
The canonical SMILES for 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine is CC(C)CC(CC(C)C)NCCc1ncn(C)n1.
What is the InChIKey of 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine?
The InChIKey is CXWJAWQOMRXSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4/c1-11(2)8-13(9-12(3)4)15-7-6-14-16-10-18(5)17-14/h10-13,15H,6-9H2,1-5H3.
What are the key properties of 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine?
2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine has a molecular weight of 252.41 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]heptan-4-amine is sourced from PubChem (CID 80681632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).