ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine

C17H28N2 — CID 143345698

IUPACethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine
SMILESC=C(C)C/C(=N\C)C1=CC2CC[C@H](N)C2C=C1.CC
InChIInChI=1S/C15H22N2.C2H6/c1-10(2)8-15(17-3)12-4-6-13-11(9-12)5-7-14(13)16;1-2/h4,6,9,11,13-14H,1,5,7-8,16H2,2-3H3;1-2H3/b17-15+;/t11?,13?,14-;/m0./s1
InChIKeyOOFDUJBHPXBSHD-VERJWNMESA-N
MW260.42 g/mol
LogP3.90
Rot. Bonds3

About ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine

ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine (PubChem CID 143345698) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine.

Molecular Properties

Compound Nameethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine
PubChem CID143345698
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC Nameethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine
SMILESC=C(C)C/C(=N\C)C1=CC2CC[C@H](N)C2C=C1.CC
InChIInChI=1S/C15H22N2.C2H6/c1-10(2)8-15(17-3)12-4-6-13-11(9-12)5-7-14(13)16;1-2/h4,6,9,11,13-14H,1,5,7-8,16H2,2-3H3;1-2H3/b17-15+;/t11?,13?,14-;/m0./s1
InChIKeyOOFDUJBHPXBSHD-VERJWNMESA-N
XLogP3.90
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine?
The IUPAC name of ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine (CID 143345698) is ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine.
What is the SMILES notation for ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine?
The canonical SMILES for ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine is C=C(C)C/C(=N\C)C1=CC2CC[C@H](N)C2C=C1.CC.
What is the InChIKey of ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine?
The InChIKey is OOFDUJBHPXBSHD-VERJWNMESA-N. The full InChI is InChI=1S/C15H22N2.C2H6/c1-10(2)8-15(17-3)12-4-6-13-11(9-12)5-7-14(13)16;1-2/h4,6,9,11,13-14H,1,5,7-8,16H2,2-3H3;1-2H3/b17-15+;/t11?,13?,14-;/m0./s1.
What are the key properties of ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine?
ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine has a molecular weight of 260.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S)-5-[N-methyl-C-(2-methylprop-2-enyl)carbonimidoyl]-2,3,3a,7a-tetrahydro-1H-inden-1-amine is sourced from PubChem (CID 143345698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).