(1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C18H26N4O2 — CID 97021698

IUPAC(1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCOCCOc1cccc(CN[C@@H](C)c2nnc3n2CCCC3)c1
InChIInChI=1S/C18H26N4O2/c1-14(18-21-20-17-8-3-4-9-22(17)18)19-13-15-6-5-7-16(12-15)24-11-10-23-2/h5-7,12,14,19H,3-4,8-11,13H2,1-2H3/t14-/m0/s1
InChIKeyGOAPIAXQUSVRNJ-AWEZNQCLSA-N
MW330.43 g/mol
LogP2.49
Rot. Bonds8

About (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

(1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 97021698) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID97021698
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCOCCOc1cccc(CN[C@@H](C)c2nnc3n2CCCC3)c1
InChIInChI=1S/C18H26N4O2/c1-14(18-21-20-17-8-3-4-9-22(17)18)19-13-15-6-5-7-16(12-15)24-11-10-23-2/h5-7,12,14,19H,3-4,8-11,13H2,1-2H3/t14-/m0/s1
InChIKeyGOAPIAXQUSVRNJ-AWEZNQCLSA-N
XLogP2.49
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97021699
(1R)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 95282173
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43433228
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
(1S)-N-[[2-chloro-6-[(3-methoxyphenyl)methoxy]phenyl]methyl]-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethanamine
CID 97261638
(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 51941240
(1R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 96510770
(1S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 97217152
N-[[3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 62455428
N-[(2-fluoro-5-methoxyphenyl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 154759294
3-(pyridin-3-ylmethoxy)-N-[(1R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 97089751
(1S)-1-(3-methoxyphenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077690

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 97021698) is (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is COCCOc1cccc(CN[C@@H](C)c2nnc3n2CCCC3)c1.
What is the InChIKey of (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is GOAPIAXQUSVRNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-14(18-21-20-17-8-3-4-9-22(17)18)19-13-15-6-5-7-16(12-15)24-11-10-23-2/h5-7,12,14,19H,3-4,8-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
(1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 330.43 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 97021698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).