3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine

C21H23ClN4 — CID 171794233

IUPAC3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine
SMILESCC1=C(Cl)CC(Nc2ccc3[nH]c4ccc(NCCN)cc4c3c2)C=C1
InChIInChI=1S/C21H23ClN4/c1-13-2-3-16(12-19(13)22)25-15-5-7-21-18(11-15)17-10-14(24-9-8-23)4-6-20(17)26-21/h2-7,10-11,16,24-26H,8-9,12,23H2,1H3
InChIKeyCSLBPADRURTYAL-UHFFFAOYSA-N
MW366.90 g/mol
LogP4.94
Rot. Bonds5

About 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine

3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine (PubChem CID 171794233) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine.

Molecular Properties

Compound Name3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine
PubChem CID171794233
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine
SMILESCC1=C(Cl)CC(Nc2ccc3[nH]c4ccc(NCCN)cc4c3c2)C=C1
InChIInChI=1S/C21H23ClN4/c1-13-2-3-16(12-19(13)22)25-15-5-7-21-18(11-15)17-10-14(24-9-8-23)4-6-20(17)26-21/h2-7,10-11,16,24-26H,8-9,12,23H2,1H3
InChIKeyCSLBPADRURTYAL-UHFFFAOYSA-N
XLogP4.94
TPSA65.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine?
The IUPAC name of 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine (CID 171794233) is 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine.
What is the SMILES notation for 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine?
The canonical SMILES for 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine is CC1=C(Cl)CC(Nc2ccc3[nH]c4ccc(NCCN)cc4c3c2)C=C1.
What is the InChIKey of 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine?
The InChIKey is CSLBPADRURTYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-13-2-3-16(12-19(13)22)25-15-5-7-21-18(11-15)17-10-14(24-9-8-23)4-6-20(17)26-21/h2-7,10-11,16,24-26H,8-9,12,23H2,1H3.
What are the key properties of 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine?
3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine has a molecular weight of 366.90 g/mol, XLogP of 4.94, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-aminoethyl)-6-N-(5-chloro-4-methylcyclohexa-2,4-dien-1-yl)-9H-carbazole-3,6-diamine is sourced from PubChem (CID 171794233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).