N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane

C43H57F2N3 — CID 158582136

IUPACN,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane
SMILESC.C.C.C#CCN(C)C1CC(C)Cc2ccccc21.C#CCN(C)C1c2ccccc2CC1F.C#CCN[C@H]1c2ccccc2C[C@@H]1F
InChIInChI=1S/C15H19N.C13H14FN.C12H12FN.3CH4/c1-4-9-16(3)15-11-12(2)10-13-7-5-6-8-14(13)15;1-3-8-15(2)13-11-7-5-4-6-10(11)9-12(13)14;1-2-7-14-12-10-6-4-3-5-9(10)8-11(12)13;;;/h1,5-8,12,15H,9-11H2,2-3H3;1,4-7,12-13H,8-9H2,2H3;1,3-6,11-12,14H,7-8H2;3*1H4/t;;11-,12-;;;/m..0.../s1
InChIKeyHTJOILLQBJOEFW-NYAAXCMOSA-N
MW653.95 g/mol
LogP8.81
Rot. Bonds6

About N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane

N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane (PubChem CID 158582136) has the molecular formula C43H57F2N3 and a molecular weight of 653.95 g/mol. Its IUPAC name is N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane.

Molecular Properties

Compound NameN,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane
PubChem CID158582136
Molecular FormulaC43H57F2N3
Molecular Weight653.95 g/mol
Exact Mass653.45
IUPAC NameN,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane
SMILESC.C.C.C#CCN(C)C1CC(C)Cc2ccccc21.C#CCN(C)C1c2ccccc2CC1F.C#CCN[C@H]1c2ccccc2C[C@@H]1F
InChIInChI=1S/C15H19N.C13H14FN.C12H12FN.3CH4/c1-4-9-16(3)15-11-12(2)10-13-7-5-6-8-14(13)15;1-3-8-15(2)13-11-7-5-4-6-10(11)9-12(13)14;1-2-7-14-12-10-6-4-3-5-9(10)8-11(12)13;;;/h1,5-8,12,15H,9-11H2,2-3H3;1,4-7,12-13H,8-9H2,2H3;1,3-6,11-12,14H,7-8H2;3*1H4/t;;11-,12-;;;/m..0.../s1
InChIKeyHTJOILLQBJOEFW-NYAAXCMOSA-N
XLogP8.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.95
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane?
The IUPAC name of N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane (CID 158582136) is N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane.
What is the SMILES notation for N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane?
The canonical SMILES for N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane is C.C.C.C#CCN(C)C1CC(C)Cc2ccccc21.C#CCN(C)C1c2ccccc2CC1F.C#CCN[C@H]1c2ccccc2C[C@@H]1F.
What is the InChIKey of N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane?
The InChIKey is HTJOILLQBJOEFW-NYAAXCMOSA-N. The full InChI is InChI=1S/C15H19N.C13H14FN.C12H12FN.3CH4/c1-4-9-16(3)15-11-12(2)10-13-7-5-6-8-14(13)15;1-3-8-15(2)13-11-7-5-4-6-10(11)9-12(13)14;1-2-7-14-12-10-6-4-3-5-9(10)8-11(12)13;;;/h1,5-8,12,15H,9-11H2,2-3H3;1,4-7,12-13H,8-9H2,2H3;1,3-6,11-12,14H,7-8H2;3*1H4/t;;11-,12-;;;/m..0.../s1.
What are the key properties of N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane?
N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane has a molecular weight of 653.95 g/mol, XLogP of 8.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-fluoro-N-methyl-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;(1S,2S)-2-fluoro-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine;methane is sourced from PubChem (CID 158582136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).