2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine

C31H36N6 — CID 123504804

IUPAC2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine
SMILESCN1CCN(c2ccc(N)c(NCc3cccc(Nc4ccccc4NCc4ccccc4)c3)c2)CC1
InChIInChI=1S/C31H36N6/c1-36-16-18-37(19-17-36)27-14-15-28(32)31(21-27)34-23-25-10-7-11-26(20-25)35-30-13-6-5-12-29(30)33-22-24-8-3-2-4-9-24/h2-15,20-21,33-35H,16-19,22-23,32H2,1H3
InChIKeyJSIVOELPXVPSHL-UHFFFAOYSA-N
MW492.67 g/mol
LogP5.99
Rot. Bonds9

About 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine

2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine (PubChem CID 123504804) has the molecular formula C31H36N6 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine
PubChem CID123504804
Molecular FormulaC31H36N6
Molecular Weight492.67 g/mol
Exact Mass492.30
IUPAC Name2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine
SMILESCN1CCN(c2ccc(N)c(NCc3cccc(Nc4ccccc4NCc4ccccc4)c3)c2)CC1
InChIInChI=1S/C31H36N6/c1-36-16-18-37(19-17-36)27-14-15-28(32)31(21-27)34-23-25-10-7-11-26(20-25)35-30-13-6-5-12-29(30)33-22-24-8-3-2-4-9-24/h2-15,20-21,33-35H,16-19,22-23,32H2,1H3
InChIKeyJSIVOELPXVPSHL-UHFFFAOYSA-N
XLogP5.99
TPSA68.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
CID 83962227
2-N-[3-(4-methylpiperazin-1-yl)phenyl]-7-N-(pyridin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazine-2,7-diamine
CID 66712536
N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline
CID 134080591
4-(benzylamino)-6-[4-(4-methyl-1,4-diazepan-1-yl)anilino]pyridine-3-carboxamide
CID 67422223
1-N-benzyl-2-N-[2-(benzylamino)phenyl]benzene-1,2-diamine
CID 59193671
1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine
CID 67106571
tert-butyl 2-anilino-4-(4-methylpiperazin-1-yl)benzenecarboperoxoate
CID 174612994
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680
3-amino-4-[3-(4-benzylpiperazin-1-yl)anilino]benzoic acid
CID 150508917
N-benzyl-4-(4-propylpiperazin-1-yl)aniline
CID 112721259
[4-(4-methylpiperazin-1-yl)phenyl]methylhydrazine
CID 126609483
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine?
The IUPAC name of 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine (CID 123504804) is 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine?
The canonical SMILES for 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine is CN1CCN(c2ccc(N)c(NCc3cccc(Nc4ccccc4NCc4ccccc4)c3)c2)CC1.
What is the InChIKey of 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine?
The InChIKey is JSIVOELPXVPSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6/c1-36-16-18-37(19-17-36)27-14-15-28(32)31(21-27)34-23-25-10-7-11-26(20-25)35-30-13-6-5-12-29(30)33-22-24-8-3-2-4-9-24/h2-15,20-21,33-35H,16-19,22-23,32H2,1H3.
What are the key properties of 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine?
2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine has a molecular weight of 492.67 g/mol, XLogP of 5.99, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-[2-(benzylamino)anilino]phenyl]methyl]-4-(4-methylpiperazin-1-yl)benzene-1,2-diamine is sourced from PubChem (CID 123504804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).