N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine

C12H21N — CID 130164900

IUPACN-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCC1CCC(C)(C)CC1
InChIInChI=1S/C12H21N/c1-4-9-13-10-11-5-7-12(2,3)8-6-11/h1,11,13H,5-10H2,2-3H3
InChIKeyJJAXAEOLAFLDCX-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.43
Rot. Bonds3

About N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine

N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine (PubChem CID 130164900) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine
PubChem CID130164900
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCC1CCC(C)(C)CC1
InChIInChI=1S/C12H21N/c1-4-9-13-10-11-5-7-12(2,3)8-6-11/h1,11,13H,5-10H2,2-3H3
InChIKeyJJAXAEOLAFLDCX-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 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 ≤ 52.43
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

N'-(cyclopropylmethyl)-N-prop-2-ynylethane-1,2-diamine
CID 79271656
N-[(1-ethylpiperidin-4-yl)methyl]prop-2-yn-1-amine
CID 62141446
N-[(3,3-dimethylcyclopentyl)methyl]ethanamine
CID 80705004
N-[(4,4-dimethylcyclohexyl)methyl]propanamide
CID 130164605
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
N-(cyclopropylmethyl)pent-4-yn-1-amine
CID 115656515
acetylene;4-ethyl-1,1-dimethylcyclohexane
CID 142009722
1-cyclopropyl-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724422
N-[(4-methylcyclohexyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79272351
N-[(4,4-dimethylcyclohexyl)methyl]sulfamoyl chloride
CID 130596221
1,1-dimethyl-4-[(sulfamoylamino)methyl]cyclohexane
CID 127671510
1-[(prop-2-ynylamino)methyl]cyclopentan-1-ol
CID 65105370

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine (CID 130164900) is N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine is C#CCNCC1CCC(C)(C)CC1.
What is the InChIKey of N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine?
The InChIKey is JJAXAEOLAFLDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-9-13-10-11-5-7-12(2,3)8-6-11/h1,11,13H,5-10H2,2-3H3.
What are the key properties of N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine?
N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-dimethylcyclohexyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 130164900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).