N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine

C21H40N2 — CID 166800689

IUPACN,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine
SMILESCCCCCC(C)C#CC1CCN(CCN(C)CC(C)C)CC1
InChIInChI=1S/C21H40N2/c1-6-7-8-9-20(4)10-11-21-12-14-23(15-13-21)17-16-22(5)18-19(2)3/h19-21H,6-9,12-18H2,1-5H3
InChIKeyYSCLYMONTDEOSJ-UHFFFAOYSA-N
MW320.57 g/mol
LogP4.51
Rot. Bonds9

About N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine

N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine (PubChem CID 166800689) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine
PubChem CID166800689
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC NameN,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine
SMILESCCCCCC(C)C#CC1CCN(CCN(C)CC(C)C)CC1
InChIInChI=1S/C21H40N2/c1-6-7-8-9-20(4)10-11-21-12-14-23(15-13-21)17-16-22(5)18-19(2)3/h19-21H,6-9,12-18H2,1-5H3
InChIKeyYSCLYMONTDEOSJ-UHFFFAOYSA-N
XLogP4.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine?
The IUPAC name of N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine (CID 166800689) is N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine.
What is the SMILES notation for N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine?
The canonical SMILES for N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine is CCCCCC(C)C#CC1CCN(CCN(C)CC(C)C)CC1.
What is the InChIKey of N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine?
The InChIKey is YSCLYMONTDEOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2/c1-6-7-8-9-20(4)10-11-21-12-14-23(15-13-21)17-16-22(5)18-19(2)3/h19-21H,6-9,12-18H2,1-5H3.
What are the key properties of N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine?
N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine has a molecular weight of 320.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[2-[4-(3-methyloct-1-ynyl)piperidin-1-yl]ethyl]propan-1-amine is sourced from PubChem (CID 166800689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).