4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine

C37H48N2 — CID 163750188

IUPAC4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine
SMILESCCCCC1=CC=C(N(c2ccc(CCCC)cc2)c2ccc(Nc3ccc(CCCC)cc3)cc2)CC1C
InChIInChI=1S/C37H48N2/c1-5-8-11-30-14-19-33(20-15-30)38-34-21-26-36(27-22-34)39(35-23-16-31(17-24-35)12-9-6-2)37-25-18-32(13-10-7-3)29(4)28-37/h14-27,29,38H,5-13,28H2,1-4H3
InChIKeyLPICAPHMBONKLF-UHFFFAOYSA-N
MW520.81 g/mol
LogP11.29
Rot. Bonds14

About 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine

4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine (PubChem CID 163750188) has the molecular formula C37H48N2 and a molecular weight of 520.81 g/mol. Its IUPAC name is 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine
PubChem CID163750188
Molecular FormulaC37H48N2
Molecular Weight520.81 g/mol
Exact Mass520.38
IUPAC Name4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine
SMILESCCCCC1=CC=C(N(c2ccc(CCCC)cc2)c2ccc(Nc3ccc(CCCC)cc3)cc2)CC1C
InChIInChI=1S/C37H48N2/c1-5-8-11-30-14-19-33(20-15-30)38-34-21-26-36(27-22-34)39(35-23-16-31(17-24-35)12-9-6-2)37-25-18-32(13-10-7-3)29(4)28-37/h14-27,29,38H,5-13,28H2,1-4H3
InChIKeyLPICAPHMBONKLF-UHFFFAOYSA-N
XLogP11.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.81
LogP ≤ 511.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine (CID 163750188) is 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine is CCCCC1=CC=C(N(c2ccc(CCCC)cc2)c2ccc(Nc3ccc(CCCC)cc3)cc2)CC1C.
What is the InChIKey of 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine?
The InChIKey is LPICAPHMBONKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2/c1-5-8-11-30-14-19-33(20-15-30)38-34-21-26-36(27-22-34)39(35-23-16-31(17-24-35)12-9-6-2)37-25-18-32(13-10-7-3)29(4)28-37/h14-27,29,38H,5-13,28H2,1-4H3.
What are the key properties of 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine?
4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine has a molecular weight of 520.81 g/mol, XLogP of 11.29, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-butyl-5-methylcyclohexa-1,3-dien-1-yl)-1-N,4-N-bis(4-butylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 163750188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).