3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine

C20H36N2 — CID 175244658

IUPAC3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine
SMILESCCC(C)CCc1c(N)cc(C(C)(C)C)c(N)c1C(C)(C)C
InChIInChI=1S/C20H36N2/c1-9-13(2)10-11-14-16(21)12-15(19(3,4)5)18(22)17(14)20(6,7)8/h12-13H,9-11,21-22H2,1-8H3
InChIKeyAGMQYICTPGUZRD-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.42
Rot. Bonds4

About 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine

3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine (PubChem CID 175244658) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine.

Molecular Properties

Compound Name3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine
PubChem CID175244658
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine
SMILESCCC(C)CCc1c(N)cc(C(C)(C)C)c(N)c1C(C)(C)C
InChIInChI=1S/C20H36N2/c1-9-13(2)10-11-14-16(21)12-15(19(3,4)5)18(22)17(14)20(6,7)8/h12-13H,9-11,21-22H2,1-8H3
InChIKeyAGMQYICTPGUZRD-UHFFFAOYSA-N
XLogP5.42
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-ditert-butyl-3-(3-methylpentyl)benzene
CID 161124006
5-bromo-1,3-difluoro-2-[(3R)-3-methylpentyl]benzene
CID 58807411
2-butyl-4,6-ditert-butylaniline
CID 167227063
1,3-dibromo-2-(3-methylpentyl)benzene
CID 59009897
1,3,5-trimethyl-2-(4-methylpent-1-en-2-yl)-4-(3-methylpentyl)benzene
CID 143696320
1,3,5-tris(4-methylhexyl)benzene
CID 101071559
[3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid
CID 58807415
2-(2-amino-4,6-ditert-butylphenyl)ethanol
CID 146198086
2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine
CID 57089963
2-tert-butyl-5-(2-methylpropyl)-4-propan-2-ylaniline
CID 138729506
2,6-ditert-butyl-4-fluoroaniline
CID 14460942
3,6,9-trimethylundecan-6-amine
CID 90972549

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine?
The IUPAC name of 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine (CID 175244658) is 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine.
What is the SMILES notation for 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine?
The canonical SMILES for 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine is CCC(C)CCc1c(N)cc(C(C)(C)C)c(N)c1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine?
The InChIKey is AGMQYICTPGUZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-9-13(2)10-11-14-16(21)12-15(19(3,4)5)18(22)17(14)20(6,7)8/h12-13H,9-11,21-22H2,1-8H3.
What are the key properties of 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine?
3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine has a molecular weight of 304.52 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-(3-methylpentyl)benzene-1,4-diamine is sourced from PubChem (CID 175244658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).