4-methyl-3-pent-4-ynylcyclohexan-1-amine

C12H21N — CID 165497955

IUPAC4-methyl-3-pent-4-ynylcyclohexan-1-amine
SMILESC#CCCCC1CC(N)CCC1C
InChIInChI=1S/C12H21N/c1-3-4-5-6-11-9-12(13)8-7-10(11)2/h1,10-12H,4-9,13H2,2H3
InChIKeyCHVTZWVOUCAYIY-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.55
Rot. Bonds3

About 4-methyl-3-pent-4-ynylcyclohexan-1-amine

4-methyl-3-pent-4-ynylcyclohexan-1-amine (PubChem CID 165497955) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-methyl-3-pent-4-ynylcyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-3-pent-4-ynylcyclohexan-1-amine
PubChem CID165497955
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-methyl-3-pent-4-ynylcyclohexan-1-amine
SMILESC#CCCCC1CC(N)CCC1C
InChIInChI=1S/C12H21N/c1-3-4-5-6-11-9-12(13)8-7-10(11)2/h1,10-12H,4-9,13H2,2H3
InChIKeyCHVTZWVOUCAYIY-UHFFFAOYSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-but-2-ynyl-4-methylcyclohexan-1-amine
CID 165491537
3-[(4-aminocyclohexyl)methyl]-4-methylcyclohexan-1-amine
CID 3020819
cis-(1S,2R)-1-decyl-2-hept-6-ynylcyclopropane
CID 11119363
3-amino-N-hex-5-ynylcyclopentane-1-carboxamide
CID 106212981
1-(3-cyclopropylpropyl)-2-methylcyclobutane
CID 123311649
N-[(2-pent-4-ynyl-4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 113374690
(4-tert-butyl-2-but-3-ynylcyclohexyl)methanamine
CID 81012794
1-N-pent-4-ynylcyclohexane-1,3-diamine
CID 106220280
4-pent-4-ynylazepane
CID 130770981
2-(2-cyclohexylethyl)-1,4-dimethylcyclohexane
CID 154060560
N-hex-5-ynyl-2-methylcyclopentan-1-amine
CID 115694131
heptatriaconta-1,36-diyne
CID 58527209

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pent-4-ynylcyclohexan-1-amine?
The IUPAC name of 4-methyl-3-pent-4-ynylcyclohexan-1-amine (CID 165497955) is 4-methyl-3-pent-4-ynylcyclohexan-1-amine.
What is the SMILES notation for 4-methyl-3-pent-4-ynylcyclohexan-1-amine?
The canonical SMILES for 4-methyl-3-pent-4-ynylcyclohexan-1-amine is C#CCCCC1CC(N)CCC1C.
What is the InChIKey of 4-methyl-3-pent-4-ynylcyclohexan-1-amine?
The InChIKey is CHVTZWVOUCAYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-4-5-6-11-9-12(13)8-7-10(11)2/h1,10-12H,4-9,13H2,2H3.
What are the key properties of 4-methyl-3-pent-4-ynylcyclohexan-1-amine?
4-methyl-3-pent-4-ynylcyclohexan-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pent-4-ynylcyclohexan-1-amine is sourced from PubChem (CID 165497955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).