3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde

C15H20ClNO2 — CID 63739911

IUPAC3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde
SMILESCN(Cc1cccc(Cl)c1)CC1(C=O)CCCOC1
InChIInChI=1S/C15H20ClNO2/c1-17(9-13-4-2-5-14(16)8-13)10-15(11-18)6-3-7-19-12-15/h2,4-5,8,11H,3,6-7,9-10,12H2,1H3
InChIKeyHLDCWFGMBRJASS-UHFFFAOYSA-N
MW281.78 g/mol
LogP2.77
Rot. Bonds5

About 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde

3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde (PubChem CID 63739911) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde
PubChem CID63739911
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde
SMILESCN(Cc1cccc(Cl)c1)CC1(C=O)CCCOC1
InChIInChI=1S/C15H20ClNO2/c1-17(9-13-4-2-5-14(16)8-13)10-15(11-18)6-3-7-19-12-15/h2,4-5,8,11H,3,6-7,9-10,12H2,1H3
InChIKeyHLDCWFGMBRJASS-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-methoxyphenyl)methyl-methylamino]methyl]oxolane-3-carbaldehyde
CID 62277796
3-[(3-chlorophenyl)methyl]oxolane-3-carbaldehyde
CID 130663247
1-[[(3-fluorophenyl)methyl-methylamino]methyl]cyclopentane-1-carbaldehyde
CID 55050971
3-[[methyl(pyridin-4-ylmethyl)amino]methyl]oxolane-3-carbaldehyde
CID 62277927
3-[[furan-3-ylmethyl(methyl)amino]methyl]oxolane-3-carbaldehyde
CID 62277189
1-(3-chlorophenyl)-N-methyl-N-[[4-(methylaminomethyl)oxan-4-yl]methyl]methanamine
CID 62390445
1-[2-[(3-chlorophenyl)methyl-methylamino]ethyl]cyclohexan-1-amine
CID 64679518
1-(3-chlorophenyl)-N-[(2-ethylpyrrolidin-2-yl)methyl]-N-methylmethanamine
CID 83073589
N'-[(3-chlorophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 62428888
6-chloro-N-[(3-chlorophenyl)methyl]-N-methylhexan-1-amine
CID 55192519
2-[(3-chlorophenyl)methyl-methylamino]acetonitrile
CID 60699809
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde?
The IUPAC name of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde (CID 63739911) is 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde.
What is the SMILES notation for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde?
The canonical SMILES for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde is CN(Cc1cccc(Cl)c1)CC1(C=O)CCCOC1.
What is the InChIKey of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde?
The InChIKey is HLDCWFGMBRJASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-17(9-13-4-2-5-14(16)8-13)10-15(11-18)6-3-7-19-12-15/h2,4-5,8,11H,3,6-7,9-10,12H2,1H3.
What are the key properties of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde?
3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde has a molecular weight of 281.78 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde is sourced from PubChem (CID 63739911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).