2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde

C17H26ClNO — CID 107870270

IUPAC2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde
SMILESCC(C)CCN(CCC(C)C)c1cccc(Cl)c1C=O
InChIInChI=1S/C17H26ClNO/c1-13(2)8-10-19(11-9-14(3)4)17-7-5-6-16(18)15(17)12-20/h5-7,12-14H,8-11H2,1-4H3
InChIKeySMHDGCYEUYIFNW-UHFFFAOYSA-N
MW295.85 g/mol
LogP5.05
Rot. Bonds8

About 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde

2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde (PubChem CID 107870270) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde
PubChem CID107870270
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde
SMILESCC(C)CCN(CCC(C)C)c1cccc(Cl)c1C=O
InChIInChI=1S/C17H26ClNO/c1-13(2)8-10-19(11-9-14(3)4)17-7-5-6-16(18)15(17)12-20/h5-7,12-14H,8-11H2,1-4H3
InChIKeySMHDGCYEUYIFNW-UHFFFAOYSA-N
XLogP5.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.85
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 63536486
2-chloro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzaldehyde
CID 54989930
2-chloro-6-[3,3-dimethylbutan-2-yl(methyl)amino]benzaldehyde
CID 55010814
2-(3-chloro-N-ethyl-2-formylanilino)-N,N-dimethylacetamide
CID 54948718
2,6-dichlorobenzaldehyde;ethane
CID 90823593
2-chloro-6-[ethyl(thiophen-2-ylmethyl)amino]benzaldehyde
CID 61436638
2-(3-chloro-N-ethyl-2-formylanilino)butanamide
CID 123641552
2-chloro-6-[1-(2-fluorophenyl)ethyl-methylamino]benzaldehyde
CID 63536816
2-chloro-6-[(1-ethylpiperidin-4-yl)-methylamino]benzaldehyde
CID 55004174
3-chloro-N-methyl-N-(3-methylbutyl)-2-[(2-methylpropylamino)methyl]aniline
CID 63551356
2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline
CID 107870442
2-chloro-6-[furan-3-ylmethyl(methyl)amino]benzaldehyde
CID 61422339

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde?
The IUPAC name of 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde (CID 107870270) is 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde is CC(C)CCN(CCC(C)C)c1cccc(Cl)c1C=O.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde?
The InChIKey is SMHDGCYEUYIFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-13(2)8-10-19(11-9-14(3)4)17-7-5-6-16(18)15(17)12-20/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde?
2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde has a molecular weight of 295.85 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]-6-chlorobenzaldehyde is sourced from PubChem (CID 107870270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).