3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane

C24H39N3 — CID 144748432

IUPAC3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane
SMILESCC.CCC(C)(C)c1cc(N)cc(C(C)(C)CC)c1.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C16H27N.C6H6N2.C2H6/c1-7-15(3,4)12-9-13(11-14(17)10-12)16(5,6)8-2;7-5-3-1-2-4-6(5)8;1-2/h9-11H,7-8,17H2,1-6H3;1-4,7-8H;1-2H3/b;7-5+,8-6+;
InChIKeyRVYQFJNUUYEEDS-UJPCKICKSA-N
MW369.60 g/mol
LogP6.82
Rot. Bonds4

About 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane

3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane (PubChem CID 144748432) has the molecular formula C24H39N3 and a molecular weight of 369.60 g/mol. Its IUPAC name is 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane.

Molecular Properties

Compound Name3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane
PubChem CID144748432
Molecular FormulaC24H39N3
Molecular Weight369.60 g/mol
Exact Mass369.31
IUPAC Name3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane
SMILESCC.CCC(C)(C)c1cc(N)cc(C(C)(C)CC)c1.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C16H27N.C6H6N2.C2H6/c1-7-15(3,4)12-9-13(11-14(17)10-12)16(5,6)8-2;7-5-3-1-2-4-6(5)8;1-2/h9-11H,7-8,17H2,1-6H3;1-4,7-8H;1-2H3/b;7-5+,8-6+;
InChIKeyRVYQFJNUUYEEDS-UJPCKICKSA-N
XLogP6.82
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.60
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3-ditert-butyl-5-(2-methylbutan-2-yl)benzene
CID 123729518
3-tert-butyl-5-(2,4,4-trimethylpentan-2-yl)aniline;ethane
CID 176698481
5-(2-methylbutan-2-yl)pyrimidin-2-amine
CID 123717080
3,5-difluoro-4-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 63457086
2-methyl-1-[2-methyl-3,5-bis(2-methylbutan-2-yl)phenyl]-3,5-bis(2-methylbutan-2-yl)benzene
CID 23002700
3-tert-butyl-5-(2-methylbutan-2-yl)pyridine
CID 130358152
[3-iodo-5-(2-methylbutan-2-yl)phenyl]methanamine
CID 173453881
[2,4,6-tris(2-methylbutan-2-yl)phenyl]-[2,4,6-tris(2-methylbutan-2-yl)phenyl]phosphanylidenephosphane
CID 15666236
3-methyl-4-[4-(2-methylbutan-2-yl)phenyl]aniline
CID 66259186
2,4-bis[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 20504800
cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
CID 143547651
1,3-difluoro-2-methoxy-5-(2-methylbutan-2-yl)benzene
CID 146480194

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane?
The IUPAC name of 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane (CID 144748432) is 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane.
What is the SMILES notation for 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane?
The canonical SMILES for 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane is CC.CCC(C)(C)c1cc(N)cc(C(C)(C)CC)c1.[H]/N=C1\C=CC=C\C1=N/[H].
What is the InChIKey of 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane?
The InChIKey is RVYQFJNUUYEEDS-UJPCKICKSA-N. The full InChI is InChI=1S/C16H27N.C6H6N2.C2H6/c1-7-15(3,4)12-9-13(11-14(17)10-12)16(5,6)8-2;7-5-3-1-2-4-6(5)8;1-2/h9-11H,7-8,17H2,1-6H3;1-4,7-8H;1-2H3/b;7-5+,8-6+;.
What are the key properties of 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane?
3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane has a molecular weight of 369.60 g/mol, XLogP of 6.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-methylbutan-2-yl)aniline;cyclohexa-3,5-diene-1,2-diimine;ethane is sourced from PubChem (CID 144748432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).