1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine

C21H24N4 — CID 143703747

IUPAC1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine
SMILESC#Cc1ccc(CN2CCCCC2)cc1.Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C14H17N.C7H7N3/c1-2-13-6-8-14(9-7-13)12-15-10-4-3-5-11-15;8-6-1-2-7-5(3-6)4-9-10-7/h1,6-9H,3-5,10-12H2;1-4H,8H2,(H,9,10)
InChIKeyMFGGJPOKYZHLAO-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.80
Rot. Bonds2

About 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine

1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine (PubChem CID 143703747) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine.

Molecular Properties

Compound Name1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine
PubChem CID143703747
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine
SMILESC#Cc1ccc(CN2CCCCC2)cc1.Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C14H17N.C7H7N3/c1-2-13-6-8-14(9-7-13)12-15-10-4-3-5-11-15;8-6-1-2-7-5(3-6)4-9-10-7/h1,6-9H,3-5,10-12H2;1-4H,8H2,(H,9,10)
InChIKeyMFGGJPOKYZHLAO-UHFFFAOYSA-N
XLogP3.80
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
[4-[[(3R)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenyl]methanamine
CID 59159018
N-[(3R)-1-[(3-ethynylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599558
5-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]oxy-1H-indazole;hydrochloride
CID 159168642
5-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]oxy-1H-indazole;hydrochloride
CID 162336125
5-[[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159015
1H-indazol-5-amine;5-methyl-1H-indazole
CID 159974362
2-(pyrrolidin-1-ylmethyl)-1H-indol-5-amine
CID 84681236
(4-aminopyrazol-1-yl)-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]methanone
CID 145315981
cyclopentane;4-ethynylbenzaldehyde;1-[(4-ethynylphenyl)methyl]pyrrolidine;methanol
CID 158328899
5-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159035
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 44599070

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine?
The IUPAC name of 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine (CID 143703747) is 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine.
What is the SMILES notation for 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine?
The canonical SMILES for 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine is C#Cc1ccc(CN2CCCCC2)cc1.Nc1ccc2[nH]ncc2c1.
What is the InChIKey of 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine?
The InChIKey is MFGGJPOKYZHLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.C7H7N3/c1-2-13-6-8-14(9-7-13)12-15-10-4-3-5-11-15;8-6-1-2-7-5(3-6)4-9-10-7/h1,6-9H,3-5,10-12H2;1-4H,8H2,(H,9,10).
What are the key properties of 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine?
1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine has a molecular weight of 332.45 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethynylphenyl)methyl]piperidine;1H-indazol-5-amine is sourced from PubChem (CID 143703747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).