3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde

C13H17ClN2O — CID 81146146

IUPAC3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
SMILESCN1CCCN(c2ccc(C=O)cc2Cl)CC1
InChIInChI=1S/C13H17ClN2O/c1-15-5-2-6-16(8-7-15)13-4-3-11(10-17)9-12(13)14/h3-4,9-10H,2,5-8H2,1H3
InChIKeyNFMGVXFUZOGVBW-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.29
Rot. Bonds2

About 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde

3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde (PubChem CID 81146146) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
PubChem CID81146146
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
SMILESCN1CCCN(c2ccc(C=O)cc2Cl)CC1
InChIInChI=1S/C13H17ClN2O/c1-15-5-2-6-16(8-7-15)13-4-3-11(10-17)9-12(13)14/h3-4,9-10H,2,5-8H2,1H3
InChIKeyNFMGVXFUZOGVBW-UHFFFAOYSA-N
XLogP2.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde?
The IUPAC name of 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde (CID 81146146) is 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde is CN1CCCN(c2ccc(C=O)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde?
The InChIKey is NFMGVXFUZOGVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-15-5-2-6-16(8-7-15)13-4-3-11(10-17)9-12(13)14/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde?
3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde has a molecular weight of 252.75 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde is sourced from PubChem (CID 81146146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).