N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline

C21H27BN2 — CID 71378407

IUPACN-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline
SMILESCC(C)N(B(Nc1ccccc1)C1=CCc2ccccc21)C(C)C
InChIInChI=1S/C21H27BN2/c1-16(2)24(17(3)4)22(23-19-11-6-5-7-12-19)21-15-14-18-10-8-9-13-20(18)21/h5-13,15-17,23H,14H2,1-4H3
InChIKeyAQYQVDOICMMMHM-UHFFFAOYSA-N
MW318.27 g/mol
LogP4.88
Rot. Bonds6

About N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline

N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline (PubChem CID 71378407) has the molecular formula C21H27BN2 and a molecular weight of 318.27 g/mol. Its IUPAC name is N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline.

Molecular Properties

Compound NameN-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline
PubChem CID71378407
Molecular FormulaC21H27BN2
Molecular Weight318.27 g/mol
Exact Mass318.23
IUPAC NameN-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline
SMILESCC(C)N(B(Nc1ccccc1)C1=CCc2ccccc21)C(C)C
InChIInChI=1S/C21H27BN2/c1-16(2)24(17(3)4)22(23-19-11-6-5-7-12-19)21-15-14-18-10-8-9-13-20(18)21/h5-13,15-17,23H,14H2,1-4H3
InChIKeyAQYQVDOICMMMHM-UHFFFAOYSA-N
XLogP4.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline?
The IUPAC name of N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline (CID 71378407) is N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline.
What is the SMILES notation for N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline?
The canonical SMILES for N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline is CC(C)N(B(Nc1ccccc1)C1=CCc2ccccc21)C(C)C.
What is the InChIKey of N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline?
The InChIKey is AQYQVDOICMMMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN2/c1-16(2)24(17(3)4)22(23-19-11-6-5-7-12-19)21-15-14-18-10-8-9-13-20(18)21/h5-13,15-17,23H,14H2,1-4H3.
What are the key properties of N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline?
N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline has a molecular weight of 318.27 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[di(propan-2-yl)amino]-(3H-inden-1-yl)boranyl]aniline is sourced from PubChem (CID 71378407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).