N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine

C21H42N2 — CID 156860630

IUPACN,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine
SMILESC=C(C(C)C)N(C)CC1CCN(CCCCCCC(C)C)CC1
InChIInChI=1S/C21H42N2/c1-18(2)11-9-7-8-10-14-23-15-12-21(13-16-23)17-22(6)20(5)19(3)4/h18-19,21H,5,7-17H2,1-4,6H3
InChIKeyNQLHRMUFVKBCNK-UHFFFAOYSA-N
MW322.58 g/mol
LogP5.41
Rot. Bonds11

About N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine

N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine (PubChem CID 156860630) has the molecular formula C21H42N2 and a molecular weight of 322.58 g/mol. Its IUPAC name is N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine.

Molecular Properties

Compound NameN,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine
PubChem CID156860630
Molecular FormulaC21H42N2
Molecular Weight322.58 g/mol
Exact Mass322.33
IUPAC NameN,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine
SMILESC=C(C(C)C)N(C)CC1CCN(CCCCCCC(C)C)CC1
InChIInChI=1S/C21H42N2/c1-18(2)11-9-7-8-10-14-23-15-12-21(13-16-23)17-22(6)20(5)19(3)4/h18-19,21H,5,7-17H2,1-4,6H3
InChIKeyNQLHRMUFVKBCNK-UHFFFAOYSA-N
XLogP5.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine?
The IUPAC name of N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine (CID 156860630) is N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine.
What is the SMILES notation for N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine?
The canonical SMILES for N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine is C=C(C(C)C)N(C)CC1CCN(CCCCCCC(C)C)CC1.
What is the InChIKey of N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine?
The InChIKey is NQLHRMUFVKBCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2/c1-18(2)11-9-7-8-10-14-23-15-12-21(13-16-23)17-22(6)20(5)19(3)4/h18-19,21H,5,7-17H2,1-4,6H3.
What are the key properties of N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine?
N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine has a molecular weight of 322.58 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[[1-(7-methyloctyl)piperidin-4-yl]methyl]but-1-en-2-amine is sourced from PubChem (CID 156860630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).