3-chloro-4-(4-propylazepan-1-yl)benzaldehyde

C16H22ClNO — CID 81144847

IUPAC3-chloro-4-(4-propylazepan-1-yl)benzaldehyde
SMILESCCCC1CCCN(c2ccc(C=O)cc2Cl)CC1
InChIInChI=1S/C16H22ClNO/c1-2-4-13-5-3-9-18(10-8-13)16-7-6-14(12-19)11-15(16)17/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyNAQXAEDPIIAEIJ-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.56
Rot. Bonds4

About 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde

3-chloro-4-(4-propylazepan-1-yl)benzaldehyde (PubChem CID 81144847) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-(4-propylazepan-1-yl)benzaldehyde
PubChem CID81144847
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name3-chloro-4-(4-propylazepan-1-yl)benzaldehyde
SMILESCCCC1CCCN(c2ccc(C=O)cc2Cl)CC1
InChIInChI=1S/C16H22ClNO/c1-2-4-13-5-3-9-18(10-8-13)16-7-6-14(12-19)11-15(16)17/h6-7,11-13H,2-5,8-10H2,1H3
InChIKeyNAQXAEDPIIAEIJ-UHFFFAOYSA-N
XLogP4.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.56
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 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde?
The IUPAC name of 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde (CID 81144847) is 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde.
What is the SMILES notation for 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde?
The canonical SMILES for 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde is CCCC1CCCN(c2ccc(C=O)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde?
The InChIKey is NAQXAEDPIIAEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-2-4-13-5-3-9-18(10-8-13)16-7-6-14(12-19)11-15(16)17/h6-7,11-13H,2-5,8-10H2,1H3.
What are the key properties of 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde?
3-chloro-4-(4-propylazepan-1-yl)benzaldehyde has a molecular weight of 279.81 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-propylazepan-1-yl)benzaldehyde is sourced from PubChem (CID 81144847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).