1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine

C27H38N2 — CID 167383872

IUPAC1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine
SMILESC=C(C)C(C/C=C/C(C)(C)C)Nc1cccc(Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H38N2/c1-20(2)25(13-10-18-26(3,4)5)29-24-12-9-11-23(19-24)28-22-16-14-21(15-17-22)27(6,7)8/h9-12,14-19,25,28-29H,1,13H2,2-8H3/b18-10+
InChIKeyGEBOHTBZFQBXTA-VCHYOVAHSA-N
MW390.62 g/mol
LogP8.08
Rot. Bonds7

About 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine

1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine (PubChem CID 167383872) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine
PubChem CID167383872
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC Name1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine
SMILESC=C(C)C(C/C=C/C(C)(C)C)Nc1cccc(Nc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H38N2/c1-20(2)25(13-10-18-26(3,4)5)29-24-12-9-11-23(19-24)28-22-16-14-21(15-17-22)27(6,7)8/h9-12,14-19,25,28-29H,1,13H2,2-8H3/b18-10+
InChIKeyGEBOHTBZFQBXTA-VCHYOVAHSA-N
XLogP8.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-(4-tert-butylphenyl)-1-N-prop-2-enylbenzene-1,3-diamine
CID 167385074
2,3,7,7-tetramethylocta-1,5-diene
CID 54573409
3-tert-butyl-N-phenylaniline
CID 19803090
3-tert-butyl-N-(4-methylphenyl)aniline
CID 166638036
4-N-(4-tert-butylphenyl)benzene-1,2,4-triamine
CID 106750291
3-N-butan-2-yl-1-N-phenylbenzene-1,3-diamine
CID 70460627
4-N-(4-tert-butylphenyl)-2-methylbenzene-1,4-diamine
CID 43436257
3-(3-methylbuta-1,3-dienyl)-N-phenylaniline
CID 91209631
N"-(4-tert-butylphenyl)methanetriamine
CID 166823886
4-tert-butyl-N-(4-chlorophenyl)aniline
CID 15533800
4,4-dimethyl-2-(3-methylanilino)pentanoic acid
CID 62951160
1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate
CID 138453468

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine?
The IUPAC name of 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine (CID 167383872) is 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine.
What is the SMILES notation for 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine?
The canonical SMILES for 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine is C=C(C)C(C/C=C/C(C)(C)C)Nc1cccc(Nc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine?
The InChIKey is GEBOHTBZFQBXTA-VCHYOVAHSA-N. The full InChI is InChI=1S/C27H38N2/c1-20(2)25(13-10-18-26(3,4)5)29-24-12-9-11-23(19-24)28-22-16-14-21(15-17-22)27(6,7)8/h9-12,14-19,25,28-29H,1,13H2,2-8H3/b18-10+.
What are the key properties of 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine?
1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine has a molecular weight of 390.62 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-tert-butylphenyl)-3-N-[(5E)-2,7,7-trimethylocta-1,5-dien-3-yl]benzene-1,3-diamine is sourced from PubChem (CID 167383872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).