4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde

C14H18ClNO2 — CID 114844340

IUPAC4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde
SMILESCN(CC1CCOCC1)c1cc(Cl)ccc1C=O
InChIInChI=1S/C14H18ClNO2/c1-16(9-11-4-6-18-7-5-11)14-8-13(15)3-2-12(14)10-17/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyYINRECODPQQSPD-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.02
Rot. Bonds4

About 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde

4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde (PubChem CID 114844340) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde
PubChem CID114844340
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde
SMILESCN(CC1CCOCC1)c1cc(Cl)ccc1C=O
InChIInChI=1S/C14H18ClNO2/c1-16(9-11-4-6-18-7-5-11)14-8-13(15)3-2-12(14)10-17/h2-3,8,10-11H,4-7,9H2,1H3
InChIKeyYINRECODPQQSPD-UHFFFAOYSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.02
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

[4-chloro-2-[methyl(oxan-4-ylmethyl)amino]phenyl]methanol
CID 114845647
4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
4-chloro-2-[2-methoxyethyl(methyl)amino]benzaldehyde
CID 114844058
2-(bromomethyl)-5-chloro-N-(cyclobutylmethyl)-N-methylaniline
CID 107082881
2-(5-chloro-2-formyl-N-methylanilino)-N-methylacetamide
CID 114843948
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 82980475
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 79582408
3-chloro-2-(chloromethyl)-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63713629
2-[tert-butyl(methyl)amino]-4-chlorobenzaldehyde
CID 130756589
(E)-3-[4-chloro-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 114858481
4-chloro-2-[methyl(pentan-3-yl)amino]benzaldehyde
CID 114843974
2-chloro-N-methyl-N-(oxan-4-ylmethyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81145002

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde?
The IUPAC name of 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde (CID 114844340) is 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde.
What is the SMILES notation for 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde?
The canonical SMILES for 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde is CN(CC1CCOCC1)c1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde?
The InChIKey is YINRECODPQQSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-16(9-11-4-6-18-7-5-11)14-8-13(15)3-2-12(14)10-17/h2-3,8,10-11H,4-7,9H2,1H3.
What are the key properties of 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde?
4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde has a molecular weight of 267.76 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]benzaldehyde is sourced from PubChem (CID 114844340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).