ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine

C18H28N2 — CID 155709361

IUPACethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
SMILESC#Cc1cc(C)ccc1N1CCC(N(C)C)CC1.CC
InChIInChI=1S/C16H22N2.C2H6/c1-5-14-12-13(2)6-7-16(14)18-10-8-15(9-11-18)17(3)4;1-2/h1,6-7,12,15H,8-11H2,2-4H3;1-2H3
InChIKeyCYFIQWTYNHOVPK-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.53
Rot. Bonds2

About ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine

ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine (PubChem CID 155709361) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Nameethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
PubChem CID155709361
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Nameethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
SMILESC#Cc1cc(C)ccc1N1CCC(N(C)C)CC1.CC
InChIInChI=1S/C16H22N2.C2H6/c1-5-14-12-13(2)6-7-16(14)18-10-8-15(9-11-18)17(3)4;1-2/h1,6-7,12,15H,8-11H2,2-4H3;1-2H3
InChIKeyCYFIQWTYNHOVPK-UHFFFAOYSA-N
XLogP3.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 155709362
1-(2-bromo-4-methylphenyl)-N,N-dimethylpiperidin-4-amine
CID 139516178
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
cyclopropyl-[2-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]methanone
CID 155205280
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
5-(bromomethyl)-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 114063537
2-[4-(dimethylamino)piperidin-1-yl]-5-ethylbenzonitrile
CID 139410160
(3R)-1-(2,5-dimethylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 59886840
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzonitrile
CID 107927459
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
1-(3-chloro-2-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 104838828
4-[4-(dimethylamino)piperidin-1-yl]-2-methylbenzonitrile
CID 79019302

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine?
The IUPAC name of ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine (CID 155709361) is ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine is C#Cc1cc(C)ccc1N1CCC(N(C)C)CC1.CC.
What is the InChIKey of ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine?
The InChIKey is CYFIQWTYNHOVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2.C2H6/c1-5-14-12-13(2)6-7-16(14)18-10-8-15(9-11-18)17(3)4;1-2/h1,6-7,12,15H,8-11H2,2-4H3;1-2H3.
What are the key properties of ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine?
ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine has a molecular weight of 272.44 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethynyl-4-methylphenyl)-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 155709361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).