4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine

C30H29N5 — CID 142315294

IUPAC4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine
SMILESCN(c1ccc(N)cc1)c1ccc(-c2ccc(-c3ccc(N(C)c4ccc(N)cc4)cc3)[nH]2)cc1
InChIInChI=1S/C30H29N5/c1-34(27-15-7-23(31)8-16-27)25-11-3-21(4-12-25)29-19-20-30(33-29)22-5-13-26(14-6-22)35(2)28-17-9-24(32)10-18-28/h3-20,33H,31-32H2,1-2H3
InChIKeyODCZLTBMYGGGOM-UHFFFAOYSA-N
MW459.60 g/mol
LogP7.05
Rot. Bonds6

About 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine

4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine (PubChem CID 142315294) has the molecular formula C30H29N5 and a molecular weight of 459.60 g/mol. Its IUPAC name is 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine
PubChem CID142315294
Molecular FormulaC30H29N5
Molecular Weight459.60 g/mol
Exact Mass459.24
IUPAC Name4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine
SMILESCN(c1ccc(N)cc1)c1ccc(-c2ccc(-c3ccc(N(C)c4ccc(N)cc4)cc3)[nH]2)cc1
InChIInChI=1S/C30H29N5/c1-34(27-15-7-23(31)8-16-27)25-11-3-21(4-12-25)29-19-20-30(33-29)22-5-13-26(14-6-22)35(2)28-17-9-24(32)10-18-28/h3-20,33H,31-32H2,1-2H3
InChIKeyODCZLTBMYGGGOM-UHFFFAOYSA-N
XLogP7.05
TPSA74.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[4-(N-methylanilino)phenyl]aniline
CID 21015508
4-N-[6-[6-[6-(4-amino-N-methylanilino)-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-9-methylcarbazol-3-yl]-4-N-methylbenzene-1,4-diamine
CID 142376867
4-N-(4-ethylphenyl)-4-N-methylbenzene-1,4-diamine
CID 62001857
3-(4-aminophenyl)-7-(dimethylamino)-2H-isoquinolin-1-one
CID 134268735
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CID 139518693
3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
CID 70215054
5-(4-aminophenyl)-1H-pyrrole-2-carboxylic acid
CID 117223058
4-N-[4-[4-(N,4-dimethylanilino)-N-methylanilino]phenyl]-1-N,4-N-dimethyl-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 90265189
4-N-(4-cyclohexylphenyl)-4-N-methylbenzene-1,4-diamine
CID 155134226
6-(4-aminophenyl)-1H-pyrimidine-2,4-dione
CID 20980738
2-phenyl-5-[4-(5-phenyl-1H-pyrrol-2-yl)phenyl]-1H-pyrrole
CID 129072505
N-methyl-N-phenylaniline;N-methyl-4-phenyl-N-(4-phenylphenyl)aniline
CID 157333767

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine (CID 142315294) is 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine is CN(c1ccc(N)cc1)c1ccc(-c2ccc(-c3ccc(N(C)c4ccc(N)cc4)cc3)[nH]2)cc1.
What is the InChIKey of 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine?
The InChIKey is ODCZLTBMYGGGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5/c1-34(27-15-7-23(31)8-16-27)25-11-3-21(4-12-25)29-19-20-30(33-29)22-5-13-26(14-6-22)35(2)28-17-9-24(32)10-18-28/h3-20,33H,31-32H2,1-2H3.
What are the key properties of 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine?
4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine has a molecular weight of 459.60 g/mol, XLogP of 7.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[5-[4-(4-amino-N-methylanilino)phenyl]-1H-pyrrol-2-yl]phenyl]-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 142315294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).