N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate

C16H18NO3S- — CID 175678918

IUPACN,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
SMILESC#CCN(CC#C)C1CCc2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C15H15N.CH4O3S/c1-3-11-16(12-4-2)15-10-9-13-7-5-6-8-14(13)15;1-5(2,3)4/h1-2,5-8,15H,9-12H2;1H3,(H,2,3,4)/p-1
InChIKeyDPLDIZTWVRTCGZ-UHFFFAOYSA-M
MW304.39 g/mol
LogP1.40
Rot. Bonds3

About N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate

N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate (PubChem CID 175678918) has the molecular formula C16H18NO3S- and a molecular weight of 304.39 g/mol. Its IUPAC name is N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate.

Molecular Properties

Compound NameN,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
PubChem CID175678918
Molecular FormulaC16H18NO3S-
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC NameN,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate
SMILESC#CCN(CC#C)C1CCc2ccccc21.CS(=O)(=O)[O-]
InChIInChI=1S/C15H15N.CH4O3S/c1-3-11-16(12-4-2)15-10-9-13-7-5-6-8-14(13)15;1-5(2,3)4/h1-2,5-8,15H,9-12H2;1H3,(H,2,3,4)/p-1
InChIKeyDPLDIZTWVRTCGZ-UHFFFAOYSA-M
XLogP1.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-N-prop-2-ynylmethanesulfonamide
CID 156963728
2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)sulfamic acid
CID 170458147
[(1R)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylsulfamic acid
CID 125404549
(1S)-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 95899787
N-(2,3-dihydro-1H-inden-1-yl)-1,1,1-trifluoro-N-prop-2-ynylmethanesulfonamide
CID 155124468
N-(2-(18F)fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472295
N-(2-fluoroethyl)-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 53472248
N-(2-cyanoethyl)-2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-prop-2-ynylamino]-N-methylacetamide
CID 94588890
N-(cyclohexylmethyl)-2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]acetamide
CID 55841446
N-(1,3-benzoxazol-2-ylmethyl)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
CID 55735190
N-(4-acetylphenyl)-3-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]propanamide
CID 56524925
propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995

Frequently Asked Questions

What is the IUPAC name of N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate?
The IUPAC name of N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate (CID 175678918) is N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate.
What is the SMILES notation for N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate?
The canonical SMILES for N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate is C#CCN(CC#C)C1CCc2ccccc21.CS(=O)(=O)[O-].
What is the InChIKey of N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate?
The InChIKey is DPLDIZTWVRTCGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N.CH4O3S/c1-3-11-16(12-4-2)15-10-9-13-7-5-6-8-14(13)15;1-5(2,3)4/h1-2,5-8,15H,9-12H2;1H3,(H,2,3,4)/p-1.
What are the key properties of N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate?
N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate has a molecular weight of 304.39 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(prop-2-ynyl)-2,3-dihydro-1H-inden-1-amine;methanesulfonate is sourced from PubChem (CID 175678918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).