ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine

C25H54N2O — CID 156866554

IUPACethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
SMILESCC.CC.CC.COCC(C)(C)C(C)(C)N(C)CCN(C)C1=CC=C(C)CC1
InChIInChI=1S/C19H36N2O.3C2H6/c1-16-9-11-17(12-10-16)20(6)13-14-21(7)19(4,5)18(2,3)15-22-8;3*1-2/h9,11H,10,12-15H2,1-8H3;3*1-2H3
InChIKeyAHUKRNHFXMRXMO-UHFFFAOYSA-N
MW398.72 g/mol
LogP7.00
Rot. Bonds8

About ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine

ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine (PubChem CID 156866554) has the molecular formula C25H54N2O and a molecular weight of 398.72 g/mol. Its IUPAC name is ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine.

Molecular Properties

Compound Nameethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
PubChem CID156866554
Molecular FormulaC25H54N2O
Molecular Weight398.72 g/mol
Exact Mass398.42
IUPAC Nameethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
SMILESCC.CC.CC.COCC(C)(C)C(C)(C)N(C)CCN(C)C1=CC=C(C)CC1
InChIInChI=1S/C19H36N2O.3C2H6/c1-16-9-11-17(12-10-16)20(6)13-14-21(7)19(4,5)18(2,3)15-22-8;3*1-2/h9,11H,10,12-15H2,1-8H3;3*1-2H3
InChIKeyAHUKRNHFXMRXMO-UHFFFAOYSA-N
XLogP7.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine?
The IUPAC name of ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine (CID 156866554) is ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine.
What is the SMILES notation for ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine?
The canonical SMILES for ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine is CC.CC.CC.COCC(C)(C)C(C)(C)N(C)CCN(C)C1=CC=C(C)CC1.
What is the InChIKey of ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine?
The InChIKey is AHUKRNHFXMRXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O.3C2H6/c1-16-9-11-17(12-10-16)20(6)13-14-21(7)19(4,5)18(2,3)15-22-8;3*1-2/h9,11H,10,12-15H2,1-8H3;3*1-2H3.
What are the key properties of ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine?
ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine has a molecular weight of 398.72 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-(4-methoxy-2,3,3-trimethylbutan-2-yl)-N,N'-dimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)ethane-1,2-diamine is sourced from PubChem (CID 156866554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).