N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine

C17H31N — CID 114190489

IUPACN-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCC1CC#CC(C)(C)C
InChIInChI=1S/C17H31N/c1-14(2)18-13-16-10-7-6-9-15(16)11-8-12-17(3,4)5/h14-16,18H,6-7,9-11,13H2,1-5H3
InChIKeyQQGPMNNADSZHLQ-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.23
Rot. Bonds4

About N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine

N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine (PubChem CID 114190489) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine
PubChem CID114190489
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC NameN-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine
SMILESCC(C)NCC1CCCCC1CC#CC(C)(C)C
InChIInChI=1S/C17H31N/c1-14(2)18-13-16-10-7-6-9-15(16)11-8-12-17(3,4)5/h14-16,18H,6-7,9-11,13H2,1-5H3
InChIKeyQQGPMNNADSZHLQ-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4,4-dimethylpent-2-ynyl)cyclopentyl]methyl]-2-methylpropan-1-amine
CID 114190488
N-[(2-ethylcyclopentyl)methyl]propan-2-amine
CID 58787055
N-[[2-(cyclohexylmethyl)cyclopentyl]methyl]propan-2-amine
CID 81034855
N-[(2-prop-2-enylcyclohexyl)methyl]propan-2-amine
CID 81028737
N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine
CID 81025136
N-[[2-(3-methylbutyl)cyclopentyl]methyl]propan-2-amine
CID 81034843
N-[[2-(2-propan-2-ylsulfanylethyl)cycloheptyl]methyl]propan-2-amine
CID 114268931
N-[[2-(propoxymethyl)cyclohexyl]methyl]propan-2-amine
CID 81024018
2-[(propan-2-ylamino)methyl]cyclopentan-1-ol
CID 13133892
N-[[2-(3-methoxy-3-methylbutyl)cyclobutyl]methyl]propan-2-amine
CID 103019860
N-(4,4-dimethylpent-2-ynyl)cyclohexanamine
CID 130478445
N-[(2-benzylcycloheptyl)methyl]propan-2-amine
CID 81026493

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine (CID 114190489) is N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine is CC(C)NCC1CCCCC1CC#CC(C)(C)C.
What is the InChIKey of N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine?
The InChIKey is QQGPMNNADSZHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-14(2)18-13-16-10-7-6-9-15(16)11-8-12-17(3,4)5/h14-16,18H,6-7,9-11,13H2,1-5H3.
What are the key properties of N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine?
N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine has a molecular weight of 249.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4,4-dimethylpent-2-ynyl)cyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 114190489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).