3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline

C16H22N2 — CID 93282608

IUPAC3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline
SMILESC#Cc1cccc(N[C@H](C)C2CCN(C)CC2)c1
InChIInChI=1S/C16H22N2/c1-4-14-6-5-7-16(12-14)17-13(2)15-8-10-18(3)11-9-15/h1,5-7,12-13,15,17H,8-11H2,2-3H3/t13-/m1/s1
InChIKeyCRFVMPMYNYBTIQ-CYBMUJFWSA-N
MW242.37 g/mol
LogP2.81
Rot. Bonds3

About 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline

3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline (PubChem CID 93282608) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline
PubChem CID93282608
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline
SMILESC#Cc1cccc(N[C@H](C)C2CCN(C)CC2)c1
InChIInChI=1S/C16H22N2/c1-4-14-6-5-7-16(12-14)17-13(2)15-8-10-18(3)11-9-15/h1,5-7,12-13,15,17H,8-11H2,2-3H3/t13-/m1/s1
InChIKeyCRFVMPMYNYBTIQ-CYBMUJFWSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-ethylpiperidin-3-yl)ethyl]-3-ethynylaniline
CID 43307335
3-[1-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 43308766
3-(difluoromethoxy)-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 43698690
N-(dicyclopropylmethyl)-3-ethynylaniline
CID 43173307
N-(3-ethynylphenyl)-1-methylazepan-4-amine
CID 65071478
N-(1-cyclopentylethyl)-3-pyrrolidin-1-ylaniline
CID 62632471
3-ethynyl-N-(5-methylheptan-3-yl)aniline
CID 43106510
3-bromo-4-fluoro-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 115929850
N-[1-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazol-6-amine
CID 103936360
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
N-(1-cyclopropylethyl)-3-ethylaniline
CID 43196050
3-ethynyl-N-hexan-2-ylaniline
CID 43755495

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline?
The IUPAC name of 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline (CID 93282608) is 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline?
The canonical SMILES for 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline is C#Cc1cccc(N[C@H](C)C2CCN(C)CC2)c1.
What is the InChIKey of 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline?
The InChIKey is CRFVMPMYNYBTIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N2/c1-4-14-6-5-7-16(12-14)17-13(2)15-8-10-18(3)11-9-15/h1,5-7,12-13,15,17H,8-11H2,2-3H3/t13-/m1/s1.
What are the key properties of 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline?
3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline has a molecular weight of 242.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]aniline is sourced from PubChem (CID 93282608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).