3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal

C14H17ClO2 — CID 117384856

IUPAC3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
SMILESCC(CC=O)c1ccc(OCC2CC2)c(Cl)c1
InChIInChI=1S/C14H17ClO2/c1-10(6-7-16)12-4-5-14(13(15)8-12)17-9-11-2-3-11/h4-5,7-8,10-11H,2-3,6,9H2,1H3
InChIKeyJNHLBUFMNOQWJM-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.82
Rot. Bonds6

About 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal

3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal (PubChem CID 117384856) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal.

Molecular Properties

Compound Name3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
PubChem CID117384856
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
SMILESCC(CC=O)c1ccc(OCC2CC2)c(Cl)c1
InChIInChI=1S/C14H17ClO2/c1-10(6-7-16)12-4-5-14(13(15)8-12)17-9-11-2-3-11/h4-5,7-8,10-11H,2-3,6,9H2,1H3
InChIKeyJNHLBUFMNOQWJM-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.82
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

3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168
1-[3-chloro-4-(cyclopropylmethoxy)phenyl]-N-ethylethanamine
CID 62911548
N-[1-[3-chloro-4-(cyclopropylmethoxy)phenyl]ethyl]propan-1-amine
CID 62911549
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
1-[3-chloro-4-(cyclopropylmethoxymethoxy)phenyl]ethanamine
CID 106929435
3-chloro-4-(cyclopropylmethoxy)aniline
CID 19626993
2-[4-(cyclopropylmethoxy)-3-fluorophenyl]propan-1-amine
CID 117320100
N-[1-[3-chloro-4-(cyclopentylmethoxy)phenyl]ethyl]propan-1-amine
CID 66323711
3-(3-chloro-4-propan-2-ylsulfanylphenyl)butanal
CID 117395497
3-[3-chloro-4-(dimethylamino)phenyl]butanal
CID 117324464
2-chloro-1-(cyclopropylmethoxy)-4-isocyanatobenzene
CID 169355278
5-[3-chloro-4-(cyclopropylmethoxy)phenyl]furan-2-carbaldehyde
CID 169335433

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal?
The IUPAC name of 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal (CID 117384856) is 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal.
What is the SMILES notation for 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal?
The canonical SMILES for 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal is CC(CC=O)c1ccc(OCC2CC2)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal?
The InChIKey is JNHLBUFMNOQWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-10(6-7-16)12-4-5-14(13(15)8-12)17-9-11-2-3-11/h4-5,7-8,10-11H,2-3,6,9H2,1H3.
What are the key properties of 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal?
3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal has a molecular weight of 252.74 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal is sourced from PubChem (CID 117384856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).