3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal

C15H22INO2 — CID 144923013

IUPAC3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal
SMILESCOc1ccc(C(C)N(C)CC(CI)CC=O)cc1
InChIInChI=1S/C15H22INO2/c1-12(14-4-6-15(19-3)7-5-14)17(2)11-13(10-16)8-9-18/h4-7,9,12-13H,8,10-11H2,1-3H3
InChIKeyINXXQRHFLYKRGB-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.33
Rot. Bonds8

About 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal

3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal (PubChem CID 144923013) has the molecular formula C15H22INO2 and a molecular weight of 375.25 g/mol. Its IUPAC name is 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal.

Molecular Properties

Compound Name3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal
PubChem CID144923013
Molecular FormulaC15H22INO2
Molecular Weight375.25 g/mol
Exact Mass375.07
IUPAC Name3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal
SMILESCOc1ccc(C(C)N(C)CC(CI)CC=O)cc1
InChIInChI=1S/C15H22INO2/c1-12(14-4-6-15(19-3)7-5-14)17(2)11-13(10-16)8-9-18/h4-7,9,12-13H,8,10-11H2,1-3H3
InChIKeyINXXQRHFLYKRGB-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R)-1-(4-methoxyphenyl)ethyl]-methylamino]acetaldehyde
CID 165107258
2,2-diethoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-N-methylethanamine
CID 165107263
3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65071757
1-(4-methoxyphenyl)-N-methyl-N-(trimethylsilylmethyl)ethanamine
CID 15113037
1-(4-methoxyphenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 16782629
5-(4-methoxyphenoxy)-3-methylpentanal
CID 90454943
2-methoxy-N-[1-(4-methoxyphenyl)ethyl]-N-methylpropanamide
CID 75493520
1-(4-methoxyphenyl)-N'-methyl-N'-pentan-2-ylethane-1,2-diamine
CID 43572006
4-(4-methoxyphenyl)-3-methylbutanal
CID 19846631
(2S)-2-(4-methoxyphenyl)propanal
CID 11137473
N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 50969326
(3S)-3-[dimethyl(phenyl)silyl]-3-(4-methoxyphenyl)propanal
CID 134843117

Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal?
The IUPAC name of 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal (CID 144923013) is 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal.
What is the SMILES notation for 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal?
The canonical SMILES for 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal is COc1ccc(C(C)N(C)CC(CI)CC=O)cc1.
What is the InChIKey of 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal?
The InChIKey is INXXQRHFLYKRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO2/c1-12(14-4-6-15(19-3)7-5-14)17(2)11-13(10-16)8-9-18/h4-7,9,12-13H,8,10-11H2,1-3H3.
What are the key properties of 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal?
3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal has a molecular weight of 375.25 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-4-[1-(4-methoxyphenyl)ethyl-methylamino]butanal is sourced from PubChem (CID 144923013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).