2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine

C14H26N4 — CID 61325147

IUPAC2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
SMILESCC(NCC(C)(C)C)c1nnc2n1CCCCC2
InChIInChI=1S/C14H26N4/c1-11(15-10-14(2,3)4)13-17-16-12-8-6-5-7-9-18(12)13/h11,15H,5-10H2,1-4H3
InChIKeyVVXYCFHNTPSARX-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.70
Rot. Bonds3

About 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine

2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine (PubChem CID 61325147) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
PubChem CID61325147
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
SMILESCC(NCC(C)(C)C)c1nnc2n1CCCCC2
InChIInChI=1S/C14H26N4/c1-11(15-10-14(2,3)4)13-17-16-12-8-6-5-7-9-18(12)13/h11,15H,5-10H2,1-4H3
InChIKeyVVXYCFHNTPSARX-UHFFFAOYSA-N
XLogP2.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentan-2-amine
CID 43746948
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pentan-3-amine
CID 43748148
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]hexan-3-amine
CID 103920945
N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexanamine
CID 43746944
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43748042
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(4-ethylphenyl)ethanamine
CID 43748123
5-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]heptan-3-amine
CID 43746945
2-amino-2-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 60846518
N-[(4-bromothiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 75422445
N-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 75535513
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine?
The IUPAC name of 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine (CID 61325147) is 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine is CC(NCC(C)(C)C)c1nnc2n1CCCCC2.
What is the InChIKey of 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine?
The InChIKey is VVXYCFHNTPSARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-11(15-10-14(2,3)4)13-17-16-12-8-6-5-7-9-18(12)13/h11,15H,5-10H2,1-4H3.
What are the key properties of 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine?
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine has a molecular weight of 250.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 61325147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).