3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine

C20H22N4 — CID 70215054

IUPAC3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
SMILESCN(c1ccc(N(C)c2cccc(N)c2)cc1)c1cccc(N)c1
InChIInChI=1S/C20H22N4/c1-23(19-7-3-5-15(21)13-19)17-9-11-18(12-10-17)24(2)20-8-4-6-16(22)14-20/h3-14H,21-22H2,1-2H3
InChIKeyDYIWBIOEDGKHEA-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.39
Rot. Bonds4

About 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine

3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine (PubChem CID 70215054) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
PubChem CID70215054
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
SMILESCN(c1ccc(N(C)c2cccc(N)c2)cc1)c1cccc(N)c1
InChIInChI=1S/C20H22N4/c1-23(19-7-3-5-15(21)13-19)17-9-11-18(12-10-17)24(2)20-8-4-6-16(22)14-20/h3-14H,21-22H2,1-2H3
InChIKeyDYIWBIOEDGKHEA-UHFFFAOYSA-N
XLogP4.39
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine (CID 70215054) is 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine is CN(c1ccc(N(C)c2cccc(N)c2)cc1)c1cccc(N)c1.
What is the InChIKey of 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine?
The InChIKey is DYIWBIOEDGKHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4/c1-23(19-7-3-5-15(21)13-19)17-9-11-18(12-10-17)24(2)20-8-4-6-16(22)14-20/h3-14H,21-22H2,1-2H3.
What are the key properties of 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine?
3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine has a molecular weight of 318.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 70215054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).