2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde

C14H20ClNO — CID 55010814

IUPAC2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde
SMILESCC(N(C)c1cccc(Cl)c1C=O)C(C)(C)C
InChIInChI=1S/C14H20ClNO/c1-10(14(2,3)4)16(5)13-8-6-7-12(15)11(13)9-17/h6-10H,1-5H3
InChIKeyXWFCNXVNNUDUHC-UHFFFAOYSA-N
MW253.77 g/mol
LogP4.02
Rot. Bonds3

About 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde

2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde (PubChem CID 55010814) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde
PubChem CID55010814
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde
SMILESCC(N(C)c1cccc(Cl)c1C=O)C(C)(C)C
InChIInChI=1S/C14H20ClNO/c1-10(14(2,3)4)16(5)13-8-6-7-12(15)11(13)9-17/h6-10H,1-5H3
InChIKeyXWFCNXVNNUDUHC-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde?
The IUPAC name of 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde (CID 55010814) is 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde.
What is the SMILES notation for 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde?
The canonical SMILES for 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde is CC(N(C)c1cccc(Cl)c1C=O)C(C)(C)C.
What is the InChIKey of 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde?
The InChIKey is XWFCNXVNNUDUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10(14(2,3)4)16(5)13-8-6-7-12(15)11(13)9-17/h6-10H,1-5H3.
What are the key properties of 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde?
2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde has a molecular weight of 253.77 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde is sourced from PubChem (CID 55010814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).