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

C12H16ClNO — CID 117324464

IUPAC3-[3-chloro-4-(dimethylamino)phenyl]butanal
SMILESCC(CC=O)c1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-9(6-7-15)10-4-5-12(14(2)3)11(13)8-10/h4-5,7-9H,6H2,1-3H3
InChIKeyMVGLATWTURIXMW-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.10
Rot. Bonds4

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

3-[3-chloro-4-(dimethylamino)phenyl]butanal (PubChem CID 117324464) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-[3-chloro-4-(dimethylamino)phenyl]butanal.

Molecular Properties

Compound Name3-[3-chloro-4-(dimethylamino)phenyl]butanal
PubChem CID117324464
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-[3-chloro-4-(dimethylamino)phenyl]butanal
SMILESCC(CC=O)c1ccc(N(C)C)c(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-9(6-7-15)10-4-5-12(14(2)3)11(13)8-10/h4-5,7-9H,6H2,1-3H3
InChIKeyMVGLATWTURIXMW-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.10
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-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-(3-chloro-4-propan-2-ylsulfanylphenyl)butanal
CID 117395497
3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal
CID 117329604
3-(3-chloro-4-morpholin-4-ylphenyl)butanal
CID 117423190
3-[3-chloro-4-(cyclopropylmethoxy)phenyl]butanal
CID 117384856
3-[2-(dimethylamino)-5-methoxyphenyl]butanal
CID 117316725
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
3-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butanal
CID 117373816
3-(3-amino-4-bromophenyl)butanal
CID 117107539
3-(4-aminophenyl)butanal
CID 143206837
3-(4-iodophenyl)butanal
CID 101197273
3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
CID 117380007

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(dimethylamino)phenyl]butanal?
The IUPAC name of 3-[3-chloro-4-(dimethylamino)phenyl]butanal (CID 117324464) is 3-[3-chloro-4-(dimethylamino)phenyl]butanal.
What is the SMILES notation for 3-[3-chloro-4-(dimethylamino)phenyl]butanal?
The canonical SMILES for 3-[3-chloro-4-(dimethylamino)phenyl]butanal is CC(CC=O)c1ccc(N(C)C)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(dimethylamino)phenyl]butanal?
The InChIKey is MVGLATWTURIXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-9(6-7-15)10-4-5-12(14(2)3)11(13)8-10/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 3-[3-chloro-4-(dimethylamino)phenyl]butanal?
3-[3-chloro-4-(dimethylamino)phenyl]butanal has a molecular weight of 225.72 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(dimethylamino)phenyl]butanal is sourced from PubChem (CID 117324464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).