aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine

C18H21N5 — CID 160814118

IUPACaniline;4-(3,4-diaminophenyl)benzene-1,2-diamine
SMILESNc1ccc(-c2ccc(N)c(N)c2)cc1N.Nc1ccccc1
InChIInChI=1S/C12H14N4.C6H7N/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;7-6-4-2-1-3-5-6/h1-6H,13-16H2;1-5H,7H2
InChIKeySERKKZYZIKVKIB-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.95
Rot. Bonds1

About aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine

aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine (PubChem CID 160814118) has the molecular formula C18H21N5 and a molecular weight of 307.40 g/mol. Its IUPAC name is aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Nameaniline;4-(3,4-diaminophenyl)benzene-1,2-diamine
PubChem CID160814118
Molecular FormulaC18H21N5
Molecular Weight307.40 g/mol
Exact Mass307.18
IUPAC Nameaniline;4-(3,4-diaminophenyl)benzene-1,2-diamine
SMILESNc1ccc(-c2ccc(N)c(N)c2)cc1N.Nc1ccccc1
InChIInChI=1S/C12H14N4.C6H7N/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;7-6-4-2-1-3-5-6/h1-6H,13-16H2;1-5H,7H2
InChIKeySERKKZYZIKVKIB-UHFFFAOYSA-N
XLogP2.95
TPSA130.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbenzene-1,2-diamine;dihydrochloride
CID 53439687
4-(2-phenylphenyl)benzene-1,2-diamine
CID 122667618
aniline;mercury(2+)
CID 23616182
aniline;azane
CID 171780637
aniline;niobium
CID 161015220
aniline;mercury
CID 54604260
4-(3,4-diaminophenyl)phenol
CID 19907643
4-(3-chlorophenyl)benzene-1,2-diamine
CID 13007821
aniline;azane;1,1'-biphenyl
CID 172863138
benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine
CID 162067267
4-phenyl-2-(4-phenylphenyl)aniline
CID 153492708
aniline;pentakis(oxygen(2-));bis(vanadium)
CID 173287766

Frequently Asked Questions

What is the IUPAC name of aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine?
The IUPAC name of aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine (CID 160814118) is aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine.
What is the SMILES notation for aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine?
The canonical SMILES for aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine is Nc1ccc(-c2ccc(N)c(N)c2)cc1N.Nc1ccccc1.
What is the InChIKey of aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine?
The InChIKey is SERKKZYZIKVKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4.C6H7N/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8;7-6-4-2-1-3-5-6/h1-6H,13-16H2;1-5H,7H2.
What are the key properties of aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine?
aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine has a molecular weight of 307.40 g/mol, XLogP of 2.95, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4-(3,4-diaminophenyl)benzene-1,2-diamine is sourced from PubChem (CID 160814118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).