1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol

C23H22Cl2N2O — CID 11834824

IUPAC1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol
SMILESNc1c(Cl)cc(C(O)CNC2c3ccccc3CCc3ccccc32)cc1Cl
InChIInChI=1S/C23H22Cl2N2O/c24-19-11-16(12-20(25)22(19)26)21(28)13-27-23-17-7-3-1-5-14(17)9-10-15-6-2-4-8-18(15)23/h1-8,11-12,21,23,27-28H,9-10,13,26H2
InChIKeyKNHAYJPWZAIJQG-UHFFFAOYSA-N
MW413.35 g/mol
LogP5.09
Rot. Bonds4

About 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol

1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol (PubChem CID 11834824) has the molecular formula C23H22Cl2N2O and a molecular weight of 413.35 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol
PubChem CID11834824
Molecular FormulaC23H22Cl2N2O
Molecular Weight413.35 g/mol
Exact Mass412.11
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol
SMILESNc1c(Cl)cc(C(O)CNC2c3ccccc3CCc3ccccc32)cc1Cl
InChIInChI=1S/C23H22Cl2N2O/c24-19-11-16(12-20(25)22(19)26)21(28)13-27-23-17-7-3-1-5-14(17)9-10-15-6-2-4-8-18(15)23/h1-8,11-12,21,23,27-28H,9-10,13,26H2
InChIKeyKNHAYJPWZAIJQG-UHFFFAOYSA-N
XLogP5.09
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.35
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol with MolForge

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Related Compounds

1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol;but-2-enedioic acid
CID 171150770
2-(2,3-dihydro-1H-inden-1-ylamino)-1-phenylethanol
CID 43394134
N-(2-methylpropyl)-9,10-dihydroanthracen-9-amine
CID 62919912
8-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-(1-phenylethyl)octanoic acid
CID 23352580
(3,4-dichlorophenyl)-(2,3-dihydro-1H-inden-1-yl)methanamine
CID 65403370
(1R)-2-(2,3-dihydro-1H-inden-2-ylamino)-1-phenylethanol
CID 6926815
7-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)heptanoic acid;hydrochloride
CID 44558536
(1S)-2-(cyclopentylamino)-1-(3,4-dichlorophenyl)ethanol
CID 94591374
(2S)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)propan-1-ol
CID 11043746
N-(5-amino-3-pyridinyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)acetamide
CID 168957928
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 110887524
(3,4-dichlorophenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 105133287

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol (CID 11834824) is 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol is Nc1c(Cl)cc(C(O)CNC2c3ccccc3CCc3ccccc32)cc1Cl.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol?
The InChIKey is KNHAYJPWZAIJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O/c24-19-11-16(12-20(25)22(19)26)21(28)13-27-23-17-7-3-1-5-14(17)9-10-15-6-2-4-8-18(15)23/h1-8,11-12,21,23,27-28H,9-10,13,26H2.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol?
1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol has a molecular weight of 413.35 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethanol is sourced from PubChem (CID 11834824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).