benzene-1,4-diamine

C6H8N2 — CID 7814

IUPACbenzene-1,4-diamine
SMILESNc1ccc(N)cc1
InChIInChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
InChIKeyCBCKQZAAMUWICA-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.85
Rot. Bonds

About benzene-1,4-diamine

benzene-1,4-diamine (PubChem CID 7814) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is benzene-1,4-diamine.

Molecular Properties

Compound Namebenzene-1,4-diamine
PubChem CID7814
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Namebenzene-1,4-diamine
SMILESNc1ccc(N)cc1
InChIInChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2
InChIKeyCBCKQZAAMUWICA-UHFFFAOYSA-N
XLogP0.85
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Aniline
CID 6115
Phenylhydrazine
CID 7516
Arsanilic Acid
CID 7389
4-Nitroaniline
CID 7475
M-Phenylenediamine
CID 7935
N-Phenylhydroxylamine
CID 7518
2,5-Diaminotoluene
CID 7252
4-Aminoazobenzene
CID 6051
4-Fluoroaniline
CID 9731
1,4-Diaminobenzene dihydrochloride
CID 12205
N,N-dimethyl-p-phenylenediamine
CID 7472
Benzenamine hydrochloride (1:1)
CID 8870

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diamine?
The IUPAC name of benzene-1,4-diamine (CID 7814) is benzene-1,4-diamine.
What is the SMILES notation for benzene-1,4-diamine?
The canonical SMILES for benzene-1,4-diamine is Nc1ccc(N)cc1.
What is the InChIKey of benzene-1,4-diamine?
The InChIKey is CBCKQZAAMUWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2.
What are the key properties of benzene-1,4-diamine?
benzene-1,4-diamine has a molecular weight of 108.14 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diamine is sourced from PubChem (CID 7814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).