N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine

C18H23N3 — CID 65385490

IUPACN-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine
SMILESCN1CCc2cc(C(CN)NCc3ccccc3)ccc21
InChIInChI=1S/C18H23N3/c1-21-10-9-16-11-15(7-8-18(16)21)17(12-19)20-13-14-5-3-2-4-6-14/h2-8,11,17,20H,9-10,12-13,19H2,1H3
InChIKeyNPELAODXWMECBD-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.47
Rot. Bonds5

About N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine

N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine (PubChem CID 65385490) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine
PubChem CID65385490
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC NameN-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine
SMILESCN1CCc2cc(C(CN)NCc3ccccc3)ccc21
InChIInChI=1S/C18H23N3/c1-21-10-9-16-11-15(7-8-18(16)21)17(12-19)20-13-14-5-3-2-4-6-14/h2-8,11,17,20H,9-10,12-13,19H2,1H3
InChIKeyNPELAODXWMECBD-UHFFFAOYSA-N
XLogP2.47
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine?
The IUPAC name of N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine (CID 65385490) is N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine?
The canonical SMILES for N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine is CN1CCc2cc(C(CN)NCc3ccccc3)ccc21.
What is the InChIKey of N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine?
The InChIKey is NPELAODXWMECBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-21-10-9-16-11-15(7-8-18(16)21)17(12-19)20-13-14-5-3-2-4-6-14/h2-8,11,17,20H,9-10,12-13,19H2,1H3.
What are the key properties of N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine?
N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine has a molecular weight of 281.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 65385490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).