ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine

C32H56N2O2 — CID 165127075

IUPACethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine
SMILESC=C(C(=C/C)/C=N/C)c1cc(C)ccc1N(C)C1CCCCO1.CC.CC(C)CCOCCC(C)C
InChIInChI=1S/C20H28N2O.C10H22O.C2H6/c1-6-17(14-21-4)16(3)18-13-15(2)10-11-19(18)22(5)20-9-7-8-12-23-20;1-9(2)5-7-11-8-6-10(3)4;1-2/h6,10-11,13-14,20H,3,7-9,12H2,1-2,4-5H3;9-10H,5-8H2,1-4H3;1-2H3/b17-6+,21-14+;;
InChIKeyPPKQCNIPXVUGDI-GXZBUAANSA-N
MW500.81 g/mol
LogP8.74
Rot. Bonds11

About ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine

ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine (PubChem CID 165127075) has the molecular formula C32H56N2O2 and a molecular weight of 500.81 g/mol. Its IUPAC name is ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine.

Molecular Properties

Compound Nameethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine
PubChem CID165127075
Molecular FormulaC32H56N2O2
Molecular Weight500.81 g/mol
Exact Mass500.43
IUPAC Nameethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine
SMILESC=C(C(=C/C)/C=N/C)c1cc(C)ccc1N(C)C1CCCCO1.CC.CC(C)CCOCCC(C)C
InChIInChI=1S/C20H28N2O.C10H22O.C2H6/c1-6-17(14-21-4)16(3)18-13-15(2)10-11-19(18)22(5)20-9-7-8-12-23-20;1-9(2)5-7-11-8-6-10(3)4;1-2/h6,10-11,13-14,20H,3,7-9,12H2,1-2,4-5H3;9-10H,5-8H2,1-4H3;1-2H3/b17-6+,21-14+;;
InChIKeyPPKQCNIPXVUGDI-GXZBUAANSA-N
XLogP8.74
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.81
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine?
The IUPAC name of ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine (CID 165127075) is ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine.
What is the SMILES notation for ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine?
The canonical SMILES for ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine is C=C(C(=C/C)/C=N/C)c1cc(C)ccc1N(C)C1CCCCO1.CC.CC(C)CCOCCC(C)C.
What is the InChIKey of ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine?
The InChIKey is PPKQCNIPXVUGDI-GXZBUAANSA-N. The full InChI is InChI=1S/C20H28N2O.C10H22O.C2H6/c1-6-17(14-21-4)16(3)18-13-15(2)10-11-19(18)22(5)20-9-7-8-12-23-20;1-9(2)5-7-11-8-6-10(3)4;1-2/h6,10-11,13-14,20H,3,7-9,12H2,1-2,4-5H3;9-10H,5-8H2,1-4H3;1-2H3/b17-6+,21-14+;;.
What are the key properties of ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine?
ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine has a molecular weight of 500.81 g/mol, XLogP of 8.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-(3-methylbutoxy)butane;N-methyl-N-[4-methyl-2-[(3Z)-3-(methyliminomethyl)penta-1,3-dien-2-yl]phenyl]oxan-2-amine is sourced from PubChem (CID 165127075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).