3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde

C17H19NO2S — CID 62029913

IUPAC3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN(Cc1cccs1)C1CC1
InChIInChI=1S/C17H19NO2S/c1-20-17-7-4-13(12-19)9-14(17)10-18(15-5-6-15)11-16-3-2-8-21-16/h2-4,7-9,12,15H,5-6,10-11H2,1H3
InChIKeyZJXBBLBLFRGXBN-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.73
Rot. Bonds7

About 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde

3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde (PubChem CID 62029913) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde
PubChem CID62029913
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1CN(Cc1cccs1)C1CC1
InChIInChI=1S/C17H19NO2S/c1-20-17-7-4-13(12-19)9-14(17)10-18(15-5-6-15)11-16-3-2-8-21-16/h2-4,7-9,12,15H,5-6,10-11H2,1H3
InChIKeyZJXBBLBLFRGXBN-UHFFFAOYSA-N
XLogP3.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
4-methoxy-3-[[methyl(thiolan-3-yl)amino]methyl]benzaldehyde
CID 62052358
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80730218
6-[cyclopropyl(thiophen-2-ylmethyl)amino]-5-methylpyridine-3-carbaldehyde
CID 80636982
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxybenzaldehyde
CID 62017766
1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-one
CID 62029716
(2R)-1-[cyclopropyl(thiophen-2-ylmethyl)amino]propan-2-ol
CID 106932763
N-[[5-(ethylaminomethyl)-2-methylfuran-3-yl]methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 62411511
4-bromo-N-cyclopropyl-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 78987908
3-amino-N-cyclopropyl-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 61106307
N-ethyl-N-(thiophen-2-ylmethyl)cyclohexanamine
CID 69253511
N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 61450943

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde (CID 62029913) is 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1CN(Cc1cccs1)C1CC1.
What is the InChIKey of 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde?
The InChIKey is ZJXBBLBLFRGXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-20-17-7-4-13(12-19)9-14(17)10-18(15-5-6-15)11-16-3-2-8-21-16/h2-4,7-9,12,15H,5-6,10-11H2,1H3.
What are the key properties of 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde?
3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde has a molecular weight of 301.41 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 62029913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).