4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline

C16H17N3 — CID 163686108

IUPAC4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline
SMILESNC1=CCC(c2ccc(-c3ccc(N)cc3)[nH]2)C=C1
InChIInChI=1S/C16H17N3/c17-13-5-1-11(2-6-13)15-9-10-16(19-15)12-3-7-14(18)8-4-12/h1-3,5-10,12,19H,4,17-18H2
InChIKeyJPAADMGELCOEPF-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.15
Rot. Bonds2

About 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline

4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline (PubChem CID 163686108) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline
PubChem CID163686108
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline
SMILESNC1=CCC(c2ccc(-c3ccc(N)cc3)[nH]2)C=C1
InChIInChI=1S/C16H17N3/c17-13-5-1-11(2-6-13)15-9-10-16(19-15)12-3-7-14(18)8-4-12/h1-3,5-10,12,19H,4,17-18H2
InChIKeyJPAADMGELCOEPF-UHFFFAOYSA-N
XLogP3.15
TPSA67.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carbazole
CID 6854
2-Methylindole
CID 7224
2-Phenylindole
CID 13698
4,9-Dihydro-1-methyl-3H-pyrido(3,4-b)indole
CID 160510
2,3-Dimethylindole
CID 7053
2,3-diphenyl-1H-indole
CID 77020
3H-Pyrido(3,4-b)indole, 4,9-dihydro-
CID 145772
1,2,3,4-Tetrahydrocarbazole
CID 13664
3-tert-butyl-9H-carbazole
CID 12117342
3-Methylcarbazole
CID 20746
2,5-Diphenyl-1H-pyrrole
CID 244877
2-(4-Aminophenyl)indole
CID 30845

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline?
The IUPAC name of 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline (CID 163686108) is 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline.
What is the SMILES notation for 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline?
The canonical SMILES for 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline is NC1=CCC(c2ccc(-c3ccc(N)cc3)[nH]2)C=C1.
What is the InChIKey of 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline?
The InChIKey is JPAADMGELCOEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c17-13-5-1-11(2-6-13)15-9-10-16(19-15)12-3-7-14(18)8-4-12/h1-3,5-10,12,19H,4,17-18H2.
What are the key properties of 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline?
4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline has a molecular weight of 251.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-aminocyclohexa-2,4-dien-1-yl)-1H-pyrrol-2-yl]aniline is sourced from PubChem (CID 163686108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).