N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C18H27N3O2 — CID 124932051

IUPACN-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCC[C@H](C)n1nccc1CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27N3O2/c1-5-14(2)21-16(9-11-20-21)13-19-10-8-15-6-7-17(22-3)18(12-15)23-4/h6-7,9,11-12,14,19H,5,8,10,13H2,1-4H3/t14-/m0/s1
InChIKeyCBQIYSIMQKRQAM-AWEZNQCLSA-N
MW317.43 g/mol
LogP3.20
Rot. Bonds9

About N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 124932051) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID124932051
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCC[C@H](C)n1nccc1CNCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H27N3O2/c1-5-14(2)21-16(9-11-20-21)13-19-10-8-15-6-7-17(22-3)18(12-15)23-4/h6-7,9,11-12,14,19H,5,8,10,13H2,1-4H3/t14-/m0/s1
InChIKeyCBQIYSIMQKRQAM-AWEZNQCLSA-N
XLogP3.20
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]methyl]-1-(4-methoxyphenyl)methanamine
CID 124932358
N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-1-(2-ethylpyrazol-3-yl)methanamine
CID 124932286
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 3141735
2-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]ethanamine
CID 19619312
2-(3,4-dimethoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651537
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbutane-1,3-diamine
CID 57009511
2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
CID 2976026
1-(2-butan-2-ylpyrazol-3-yl)-N-[(1-ethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126967024
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694574
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290505
3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 43242740

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 124932051) is N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is CC[C@H](C)n1nccc1CNCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is CBQIYSIMQKRQAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-14(2)21-16(9-11-20-21)13-19-10-8-15-6-7-17(22-3)18(12-15)23-4/h6-7,9,11-12,14,19H,5,8,10,13H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 317.43 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2S)-butan-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 124932051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).