6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine

C29H30Cl3N5 — CID 171793962

IUPAC6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine
SMILESCN.Cc1ccc(NCCc2cc(Nc3ccc(Cl)cc3)cc3c2[nH]c2cc(Cl)c(Cl)cc23)cc1.[H]N=C
InChIInChI=1S/C27H22Cl3N3.CH5N.CH3N/c1-16-2-6-19(7-3-16)31-11-10-17-12-21(32-20-8-4-18(28)5-9-20)13-23-22-14-24(29)25(30)15-26(22)33-27(17)23;2*1-2/h2-9,12-15,31-33H,10-11H2,1H3;2H2,1H3;2H,1H2
InChIKeyXYEITCYIQJDZIF-UHFFFAOYSA-N
MW554.95 g/mol
LogP8.83
Rot. Bonds6

About 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine

6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine (PubChem CID 171793962) has the molecular formula C29H30Cl3N5 and a molecular weight of 554.95 g/mol. Its IUPAC name is 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine.

Molecular Properties

Compound Name6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine
PubChem CID171793962
Molecular FormulaC29H30Cl3N5
Molecular Weight554.95 g/mol
Exact Mass553.16
IUPAC Name6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine
SMILESCN.Cc1ccc(NCCc2cc(Nc3ccc(Cl)cc3)cc3c2[nH]c2cc(Cl)c(Cl)cc23)cc1.[H]N=C
InChIInChI=1S/C27H22Cl3N3.CH5N.CH3N/c1-16-2-6-19(7-3-16)31-11-10-17-12-21(32-20-8-4-18(28)5-9-20)13-23-22-14-24(29)25(30)15-26(22)33-27(17)23;2*1-2/h2-9,12-15,31-33H,10-11H2,1H3;2H2,1H3;2H,1H2
InChIKeyXYEITCYIQJDZIF-UHFFFAOYSA-N
XLogP8.83
TPSA89.72 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.95
LogP ≤ 58.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[6-chloro-7-methyl-3-(4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate
CID 171793465
1-(2-aminoethyl)-N-(3,4-dichlorophenyl)-6-methyl-9H-carbazol-3-amine
CID 174337362
2-[6-chloro-3-(4-methylanilino)-9H-carbazol-1-yl]acetamide
CID 171793226
N'-[2-[6-chloro-3-(4-methylanilino)-9H-carbazol-1-yl]ethyl]methanimidamide;N-methylhydroxylamine
CID 171793390
N-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-9H-carbazol-3-amine
CID 156868408
2-[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]acetamide
CID 171794132
1-(2-aminoethyl)-N-(2-chloro-4-methylphenyl)-9H-carbazol-3-amine
CID 171793556
N'-[2-[6,7-dichloro-3-(4-chloro-3-cyanoanilino)-9H-carbazol-1-yl]ethyl]methanimidamide
CID 171793911
2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine
CID 171793368
tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 171793229
1-(2-aminoethyl)-6-chloro-N-(4,5-dichloro-2-pyridinyl)-9H-carbazol-3-amine
CID 171793183
1-(2-aminoethyl)-6-chloro-N-(1H-pyrazol-5-yl)-9H-carbazol-3-amine
CID 171793594

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine?
The IUPAC name of 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine (CID 171793962) is 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine.
What is the SMILES notation for 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine?
The canonical SMILES for 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine is CN.Cc1ccc(NCCc2cc(Nc3ccc(Cl)cc3)cc3c2[nH]c2cc(Cl)c(Cl)cc23)cc1.[H]N=C.
What is the InChIKey of 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine?
The InChIKey is XYEITCYIQJDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3N3.CH5N.CH3N/c1-16-2-6-19(7-3-16)31-11-10-17-12-21(32-20-8-4-18(28)5-9-20)13-23-22-14-24(29)25(30)15-26(22)33-27(17)23;2*1-2/h2-9,12-15,31-33H,10-11H2,1H3;2H2,1H3;2H,1H2.
What are the key properties of 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine?
6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine has a molecular weight of 554.95 g/mol, XLogP of 8.83, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-N-(4-chlorophenyl)-1-[2-(4-methylanilino)ethyl]-9H-carbazol-3-amine;methanamine;methanimine is sourced from PubChem (CID 171793962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).