2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde

C14H19ClN2O — CID 114087211

IUPAC2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde
SMILESCC1CN(C)CCCN1c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-11-9-16(2)6-3-7-17(11)13-5-4-12(10-18)14(15)8-13/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeyXVMAZAYLOPUEMF-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.68
Rot. Bonds2

About 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde

2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde (PubChem CID 114087211) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde
PubChem CID114087211
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde
SMILESCC1CN(C)CCCN1c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C14H19ClN2O/c1-11-9-16(2)6-3-7-17(11)13-5-4-12(10-18)14(15)8-13/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeyXVMAZAYLOPUEMF-UHFFFAOYSA-N
XLogP2.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.68
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

5-(2,4-dimethylpiperazin-1-yl)-2-nitrobenzaldehyde
CID 114087226
2-chloro-4-pyrrolidin-1-ylbenzaldehyde
CID 7148620
1-[4-(2,4-dimethyl-1,4-diazepan-1-yl)-2-hydroxyphenyl]ethanone
CID 114086882
2-methyl-4-(2-methylpyrrolidin-1-yl)benzaldehyde
CID 62135927
2-chloro-4-piperidin-1-ylbenzaldehyde;hydrochloride
CID 44890760
[4-chloro-2-(2,4-dimethyl-1,4-diazepan-1-yl)phenyl]methanol
CID 114087365
2-chloro-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)benzaldehyde
CID 57306859
2-chloro-4-(4-methylsulfanylazepan-1-yl)benzaldehyde
CID 114237302
2-chloro-4-(2-hydroxy-4-azatricyclo[4.2.1.03,7]nonan-4-yl)benzaldehyde
CID 114247484
2-bromo-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)benzaldehyde
CID 114060069
[3-chloro-6-(2,4-dimethyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine
CID 114087664
(2S)-1-(3-ethyl-4-propan-2-ylphenyl)-2,4-dimethylpiperazine
CID 170570052

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde?
The IUPAC name of 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde (CID 114087211) is 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde.
What is the SMILES notation for 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde?
The canonical SMILES for 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde is CC1CN(C)CCCN1c1ccc(C=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde?
The InChIKey is XVMAZAYLOPUEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-11-9-16(2)6-3-7-17(11)13-5-4-12(10-18)14(15)8-13/h4-5,8,10-11H,3,6-7,9H2,1-2H3.
What are the key properties of 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde?
2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde has a molecular weight of 266.77 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)benzaldehyde is sourced from PubChem (CID 114087211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).