N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine

C16H29N — CID 81025136

IUPACN-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine
SMILESCC#CCC1CCCCCC1CNCC(C)C
InChIInChI=1S/C16H29N/c1-4-5-9-15-10-7-6-8-11-16(15)13-17-12-14(2)3/h14-17H,6-13H2,1-3H3
InChIKeyFACIFZONXZYDIP-UHFFFAOYSA-N
MW235.41 g/mol
LogP3.84
Rot. Bonds5

About N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine

N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine (PubChem CID 81025136) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine
PubChem CID81025136
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC NameN-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine
SMILESCC#CCC1CCCCCC1CNCC(C)C
InChIInChI=1S/C16H29N/c1-4-5-9-15-10-7-6-8-11-16(15)13-17-12-14(2)3/h14-17H,6-13H2,1-3H3
InChIKeyFACIFZONXZYDIP-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 53.84
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
2-methyl-N-[(2-prop-2-ynylcyclopentyl)methyl]propan-1-amine
CID 81028351
N-[[2-(cyclohexylmethyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81024505
N-[[2-(methoxymethyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81024790
N-[[2-(2-ethylcyclohexyl)cycloheptyl]methyl]-2-methylpropan-1-amine
CID 81033141
2-methyl-N-[[2-(2-methylidenebutyl)cycloheptyl]methyl]propan-1-amine
CID 81026046
2-methyl-N-[[2-[2-(oxolan-2-yl)ethyl]cycloheptyl]methyl]propan-1-amine
CID 81025739
N-[(2-butan-2-ylcyclohexyl)methyl]-2-methylpropan-1-amine
CID 81024946
ethane;N-[(2-hexylcyclohexyl)methyl]-2-methylpropan-1-amine
CID 142903578
N-[(2-cycloheptyloxan-3-yl)methyl]-2-methylpropan-1-amine
CID 79364575
2-methyl-N-[[2-[3-(oxolan-2-yl)propyl]cycloheptyl]methyl]propan-1-amine
CID 81033452
2-methyl-N-[[2-(thiophen-3-ylmethyl)cycloheptyl]methyl]propan-1-amine
CID 81025637

Frequently Asked Questions

What is the IUPAC name of N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine (CID 81025136) is N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine is CC#CCC1CCCCCC1CNCC(C)C.
What is the InChIKey of N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine?
The InChIKey is FACIFZONXZYDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-4-5-9-15-10-7-6-8-11-16(15)13-17-12-14(2)3/h14-17H,6-13H2,1-3H3.
What are the key properties of N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine?
N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine has a molecular weight of 235.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-but-2-ynylcycloheptyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81025136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).