N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine

C17H25N — CID 131668020

IUPACN,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1=C(CCN(C)C)Cc2ccccc21
InChIInChI=1S/C17H25N/c1-4-5-9-16-15(11-12-18(2)3)13-14-8-6-7-10-17(14)16/h6-8,10H,4-5,9,11-13H2,1-3H3/i1D3,4D2,5D2,9D2
InChIKeyQRBCJHCPOPCDIE-DWSSIXMBSA-N
MW252.45 g/mol
LogP4.14
Rot. Bonds7

About N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine

N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine (PubChem CID 131668020) has the molecular formula C17H25N and a molecular weight of 252.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine
PubChem CID131668020
Molecular FormulaC17H25N
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC NameN,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1=C(CCN(C)C)Cc2ccccc21
InChIInChI=1S/C17H25N/c1-4-5-9-16-15(11-12-18(2)3)13-14-8-6-7-10-17(14)16/h6-8,10H,4-5,9,11-13H2,1-3H3/i1D3,4D2,5D2,9D2
InChIKeyQRBCJHCPOPCDIE-DWSSIXMBSA-N
XLogP4.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine (CID 131668020) is N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1=C(CCN(C)C)Cc2ccccc21.
What is the InChIKey of N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine?
The InChIKey is QRBCJHCPOPCDIE-DWSSIXMBSA-N. The full InChI is InChI=1S/C17H25N/c1-4-5-9-16-15(11-12-18(2)3)13-14-8-6-7-10-17(14)16/h6-8,10H,4-5,9,11-13H2,1-3H3/i1D3,4D2,5D2,9D2.
What are the key properties of N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine?
N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine has a molecular weight of 252.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)-1H-inden-2-yl]ethanamine is sourced from PubChem (CID 131668020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).