1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine

C13H24N2 — CID 79074584

IUPAC1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine
SMILESC#CCC(N)C1(N(C)C)CCC(C)CC1
InChIInChI=1S/C13H24N2/c1-5-6-12(14)13(15(3)4)9-7-11(2)8-10-13/h1,11-12H,6-10,14H2,2-4H3
InChIKeyRMUMIUNLNKKACS-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.85
Rot. Bonds3

About 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine

1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine (PubChem CID 79074584) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine
PubChem CID79074584
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine
SMILESC#CCC(N)C1(N(C)C)CCC(C)CC1
InChIInChI=1S/C13H24N2/c1-5-6-12(14)13(15(3)4)9-7-11(2)8-10-13/h1,11-12H,6-10,14H2,2-4H3
InChIKeyRMUMIUNLNKKACS-UHFFFAOYSA-N
XLogP1.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-amino-2-(3,5-difluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 105406557
N,N,4-trimethyl-1-[1-(methylamino)hex-5-ynyl]cyclohexan-1-amine
CID 113374361
1-(1-amino-2-pyridin-2-ylethyl)-N,N,4-trimethylcyclohexan-1-amine
CID 79074427
1-[1-amino-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 79074801
1-(1-amino-2-pyridin-3-ylethyl)-N,N,4-trimethylcyclohexan-1-amine
CID 104736535
N,N,3-trimethyl-1-[1-(methylamino)but-3-ynyl]cyclohexan-1-amine
CID 79074998
1-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 79062191
1-(2-cyclopentyl-1-hydrazinylethyl)-N,N,4-trimethylcyclohexan-1-amine
CID 105243419
1-[amino(oxolan-3-yl)methyl]-N,N,4-trimethylcyclohexan-1-amine
CID 79074502
1-(aminomethyl)-N,N,4-trimethylcyclohexan-1-amine
CID 9161377
1-(1-amino-2-cyclopentylethyl)-N,N-dimethylcycloheptan-1-amine
CID 79080652
1-[1-amino-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]-N,N,4-trimethylcyclohexan-1-amine
CID 79060933

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine?
The IUPAC name of 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine (CID 79074584) is 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine is C#CCC(N)C1(N(C)C)CCC(C)CC1.
What is the InChIKey of 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine?
The InChIKey is RMUMIUNLNKKACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2/c1-5-6-12(14)13(15(3)4)9-7-11(2)8-10-13/h1,11-12H,6-10,14H2,2-4H3.
What are the key properties of 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine?
1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine has a molecular weight of 208.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminobut-3-ynyl)-N,N,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 79074584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).