4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine

C30H34N2 — CID 176898390

IUPAC4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine
SMILESCCCCCCCCc1ccc2cc(N(c3ccccc3)c3ccc(N)cc3)ccc2c1
InChIInChI=1S/C30H34N2/c1-2-3-4-5-6-8-11-24-14-15-26-23-30(19-16-25(26)22-24)32(28-12-9-7-10-13-28)29-20-17-27(31)18-21-29/h7,9-10,12-23H,2-6,8,11,31H2,1H3
InChIKeyQQDXAVYRKMMIFV-UHFFFAOYSA-N
MW422.62 g/mol
LogP8.79
Rot. Bonds10

About 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine

4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine (PubChem CID 176898390) has the molecular formula C30H34N2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine
PubChem CID176898390
Molecular FormulaC30H34N2
Molecular Weight422.62 g/mol
Exact Mass422.27
IUPAC Name4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine
SMILESCCCCCCCCc1ccc2cc(N(c3ccccc3)c3ccc(N)cc3)ccc2c1
InChIInChI=1S/C30H34N2/c1-2-3-4-5-6-8-11-24-14-15-26-23-30(19-16-25(26)22-24)32(28-12-9-7-10-13-28)29-20-17-27(31)18-21-29/h7,9-10,12-23H,2-6,8,11,31H2,1H3
InChIKeyQQDXAVYRKMMIFV-UHFFFAOYSA-N
XLogP8.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
7-octylanthracen-2-amine
CID 87887056
6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine
CID 130398276
ethane;2-hexylnaphthalene
CID 142191207
2-octylanthracene
CID 23131226
N-phenyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-3-undecylaniline
CID 130356199
4-dodecylaniline;nonadecane
CID 155059812
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-hexadecylaniline
CID 571906

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine (CID 176898390) is 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine is CCCCCCCCc1ccc2cc(N(c3ccccc3)c3ccc(N)cc3)ccc2c1.
What is the InChIKey of 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine?
The InChIKey is QQDXAVYRKMMIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2/c1-2-3-4-5-6-8-11-24-14-15-26-23-30(19-16-25(26)22-24)32(28-12-9-7-10-13-28)29-20-17-27(31)18-21-29/h7,9-10,12-23H,2-6,8,11,31H2,1H3.
What are the key properties of 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine?
4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine has a molecular weight of 422.62 g/mol, XLogP of 8.79, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 176898390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).