N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine

C13H27NO — CID 76946801

IUPACN-(2-but-2-enoxyethyl)-5-methylhexan-2-amine
SMILESCC=CCOCCNC(C)CCC(C)C
InChIInChI=1S/C13H27NO/c1-5-6-10-15-11-9-14-13(4)8-7-12(2)3/h5-6,12-14H,7-11H2,1-4H3
InChIKeyQJEBCBAKCHYJDN-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.99
Rot. Bonds9

About N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine

N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine (PubChem CID 76946801) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-(2-but-2-enoxyethyl)-5-methylhexan-2-amine
PubChem CID76946801
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC NameN-(2-but-2-enoxyethyl)-5-methylhexan-2-amine
SMILESCC=CCOCCNC(C)CCC(C)C
InChIInChI=1S/C13H27NO/c1-5-6-10-15-11-9-14-13(4)8-7-12(2)3/h5-6,12-14H,7-11H2,1-4H3
InChIKeyQJEBCBAKCHYJDN-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine?
The IUPAC name of N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine (CID 76946801) is N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine.
What is the SMILES notation for N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine?
The canonical SMILES for N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine is CC=CCOCCNC(C)CCC(C)C.
What is the InChIKey of N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine?
The InChIKey is QJEBCBAKCHYJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-5-6-10-15-11-9-14-13(4)8-7-12(2)3/h5-6,12-14H,7-11H2,1-4H3.
What are the key properties of N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine?
N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine has a molecular weight of 213.36 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-2-enoxyethyl)-5-methylhexan-2-amine is sourced from PubChem (CID 76946801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).