(2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal

C15H23NO2S — CID 59830600

IUPAC(2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal
SMILESCCCCOc1ccc(N[C@@H](C=O)CCSC)cc1
InChIInChI=1S/C15H23NO2S/c1-3-4-10-18-15-7-5-13(6-8-15)16-14(12-17)9-11-19-2/h5-8,12,14,16H,3-4,9-11H2,1-2H3/t14-/m1/s1
InChIKeyIXGUTLIOGRDLBS-CQSZACIVSA-N
MW281.42 g/mol
LogP3.60
Rot. Bonds10

About (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal

(2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal (PubChem CID 59830600) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal.

Molecular Properties

Compound Name(2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal
PubChem CID59830600
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal
SMILESCCCCOc1ccc(N[C@@H](C=O)CCSC)cc1
InChIInChI=1S/C15H23NO2S/c1-3-4-10-18-15-7-5-13(6-8-15)16-14(12-17)9-11-19-2/h5-8,12,14,16H,3-4,9-11H2,1-2H3/t14-/m1/s1
InChIKeyIXGUTLIOGRDLBS-CQSZACIVSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
N-hexan-2-yl-4-propoxyaniline
CID 21311820
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330
N-propan-2-yl-4-propoxyaniline
CID 21311809
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
CID 70605379
N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
CID 161243666
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
4-butoxy-N-butylaniline
CID 15112153
N-butyl-2-(4-propoxyanilino)propanamide
CID 62329025
N-butan-2-yl-4-propoxyaniline
CID 21311789
1,4-dipentoxybenzene
CID 18314717
2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid
CID 82033765

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal?
The IUPAC name of (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal (CID 59830600) is (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal.
What is the SMILES notation for (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal?
The canonical SMILES for (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal is CCCCOc1ccc(N[C@@H](C=O)CCSC)cc1.
What is the InChIKey of (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal?
The InChIKey is IXGUTLIOGRDLBS-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-4-10-18-15-7-5-13(6-8-15)16-14(12-17)9-11-19-2/h5-8,12,14,16H,3-4,9-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal?
(2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal has a molecular weight of 281.42 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-butoxyanilino)-4-methylsulfanylbutanal is sourced from PubChem (CID 59830600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).