2-(1-phenyloctyl)benzene-1,4-diamine

C20H28N2 — CID 66646057

IUPAC2-(1-phenyloctyl)benzene-1,4-diamine
SMILESCCCCCCCC(c1ccccc1)c1cc(N)ccc1N
InChIInChI=1S/C20H28N2/c1-2-3-4-5-9-12-18(16-10-7-6-8-11-16)19-15-17(21)13-14-20(19)22/h6-8,10-11,13-15,18H,2-5,9,12,21-22H2,1H3
InChIKeyMQWNIWLZZOLKHT-UHFFFAOYSA-N
MW296.46 g/mol
LogP5.34
Rot. Bonds8

About 2-(1-phenyloctyl)benzene-1,4-diamine

2-(1-phenyloctyl)benzene-1,4-diamine (PubChem CID 66646057) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-(1-phenyloctyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(1-phenyloctyl)benzene-1,4-diamine
PubChem CID66646057
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name2-(1-phenyloctyl)benzene-1,4-diamine
SMILESCCCCCCCC(c1ccccc1)c1cc(N)ccc1N
InChIInChI=1S/C20H28N2/c1-2-3-4-5-9-12-18(16-10-7-6-8-11-16)19-15-17(21)13-14-20(19)22/h6-8,10-11,13-15,18H,2-5,9,12,21-22H2,1H3
InChIKeyMQWNIWLZZOLKHT-UHFFFAOYSA-N
XLogP5.34
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]hexyl]phenyl]undecyl]-3-methylaniline
CID 22919040
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]dodecyl]phenyl]dodecyl]-3-methylaniline
CID 22919074
4-[1-[4-[1-[4-[1-(4-aminophenyl)decyl]phenyl]pentyl]phenyl]decyl]aniline
CID 22919999
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]decyl]phenyl]pentyl]aniline
CID 22920190
2-(1-phenylnonyl)phenol
CID 67177643
4-[1-[4-[[4-[1-(4-amino-2-methylphenyl)undecyl]phenyl]methyl]phenyl]undecyl]-3-methylaniline
CID 18976704
1-phenyldecan-1-amine
CID 43175860
4-[1-[4-[19-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]nonadecyl]phenyl]dodecyl]-3-methylaniline
CID 22921235
4-[1-[4-[3-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]propyl]phenyl]dodecyl]-3-methylaniline
CID 22920079
4-[1-[4-[14-[4-[1-(4-amino-2-methylphenyl)decyl]phenyl]tetradecyl]phenyl]decyl]-3-methylaniline
CID 22921186
4-[1-[4-[15-[4-[1-(4-amino-2-methylphenyl)dodecyl]phenyl]pentadecyl]phenyl]dodecyl]-3-methylaniline
CID 22920732
4-[1-[4-[18-[4-[1-(4-amino-2-methylphenyl)tridecyl]phenyl]octadecyl]phenyl]tridecyl]-3-methylaniline
CID 22920035

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyloctyl)benzene-1,4-diamine?
The IUPAC name of 2-(1-phenyloctyl)benzene-1,4-diamine (CID 66646057) is 2-(1-phenyloctyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(1-phenyloctyl)benzene-1,4-diamine?
The canonical SMILES for 2-(1-phenyloctyl)benzene-1,4-diamine is CCCCCCCC(c1ccccc1)c1cc(N)ccc1N.
What is the InChIKey of 2-(1-phenyloctyl)benzene-1,4-diamine?
The InChIKey is MQWNIWLZZOLKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-2-3-4-5-9-12-18(16-10-7-6-8-11-16)19-15-17(21)13-14-20(19)22/h6-8,10-11,13-15,18H,2-5,9,12,21-22H2,1H3.
What are the key properties of 2-(1-phenyloctyl)benzene-1,4-diamine?
2-(1-phenyloctyl)benzene-1,4-diamine has a molecular weight of 296.46 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyloctyl)benzene-1,4-diamine is sourced from PubChem (CID 66646057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).