N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline

C23H32N2O — CID 54806742

IUPACN-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline
SMILESCCCCCCCOc1cccc(NCCN2CCc3ccccc32)c1
InChIInChI=1S/C23H32N2O/c1-2-3-4-5-8-18-26-22-12-9-11-21(19-22)24-15-17-25-16-14-20-10-6-7-13-23(20)25/h6-7,9-13,19,24H,2-5,8,14-18H2,1H3
InChIKeyTVQSFPXSAOMQJI-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.51
Rot. Bonds11

About N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline

N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline (PubChem CID 54806742) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline
PubChem CID54806742
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC NameN-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline
SMILESCCCCCCCOc1cccc(NCCN2CCc3ccccc32)c1
InChIInChI=1S/C23H32N2O/c1-2-3-4-5-8-18-26-22-12-9-11-21(19-22)24-15-17-25-16-14-20-10-6-7-13-23(20)25/h6-7,9-13,19,24H,2-5,8,14-18H2,1H3
InChIKeyTVQSFPXSAOMQJI-UHFFFAOYSA-N
XLogP5.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-methoxyaniline
CID 54806693
3-hexoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806895
2-(3-butoxyanilino)-1-(2,3-dihydroindol-1-yl)ethanone
CID 54823310
3-butoxy-N-octylaniline
CID 54800685
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056
3-hexoxy-N-(3-phenylpropyl)aniline
CID 54800266
1-butyl-2,3-dihydroindole
CID 4167209
1-(2,3-dihydroindol-1-yl)-2-(3-propoxyanilino)ethanone
CID 54825093
N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54809503
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline?
The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline (CID 54806742) is N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline is CCCCCCCOc1cccc(NCCN2CCc3ccccc32)c1.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline?
The InChIKey is TVQSFPXSAOMQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O/c1-2-3-4-5-8-18-26-22-12-9-11-21(19-22)24-15-17-25-16-14-20-10-6-7-13-23(20)25/h6-7,9-13,19,24H,2-5,8,14-18H2,1H3.
What are the key properties of N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline?
N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline has a molecular weight of 352.52 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-heptoxyaniline is sourced from PubChem (CID 54806742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).