(2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal

C25H25F2NO — CID 86614992

IUPAC(2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal
SMILESCc1ccccc1CN(Cc1ccccc1C)[C@H](C=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H25F2NO/c1-18-7-3-5-9-21(18)15-28(16-22-10-6-4-8-19(22)2)25(17-29)13-20-11-23(26)14-24(27)12-20/h3-12,14,17,25H,13,15-16H2,1-2H3/t25-/m0/s1
InChIKeyFGSAMXXTNBVFBQ-VWLOTQADSA-N
MW393.48 g/mol
LogP5.39
Rot. Bonds8

About (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal

(2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal (PubChem CID 86614992) has the molecular formula C25H25F2NO and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal.

Molecular Properties

Compound Name(2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal
PubChem CID86614992
Molecular FormulaC25H25F2NO
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal
SMILESCc1ccccc1CN(Cc1ccccc1C)[C@H](C=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H25F2NO/c1-18-7-3-5-9-21(18)15-28(16-22-10-6-4-8-19(22)2)25(17-29)13-20-11-23(26)14-24(27)12-20/h3-12,14,17,25H,13,15-16H2,1-2H3/t25-/m0/s1
InChIKeyFGSAMXXTNBVFBQ-VWLOTQADSA-N
XLogP5.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.39
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

(S)-2-Dibenzylamino-propionaldehyde
CID 11107860
2-(Dibenzylamino)-3-phenylpropanal
CID 563896
(alphaS)-alpha-[Bis(phenylmethyl)amino]benzenepropanal
CID 9883943
(2S)-2-(dibenzylamino)-2-phenylacetaldehyde
CID 10757730
(2R)-2-(dibenzylamino)-3-phenylpropanal
CID 10914478
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
(R)-2-(N,N-Dibenzylamino)-propionaldehyde
CID 11107859
(2S)-2-(dibenzylamino)-4-methylpentanal
CID 11119995
(2S)-2-(dibenzylamino)-1-phenylpentan-3-one
CID 11121869
(S)-2-(N,N-Dibenzylamino)-3-methylbutyraldehyde
CID 11140543
(S)-1-Tritylpyrrolidine-2-carbaldehyde
CID 11405106
(2R)-2-(dibenzylamino)-4-methylpentanal
CID 13949607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal?
The IUPAC name of (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal (CID 86614992) is (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal.
What is the SMILES notation for (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal?
The canonical SMILES for (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal is Cc1ccccc1CN(Cc1ccccc1C)[C@H](C=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal?
The InChIKey is FGSAMXXTNBVFBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25F2NO/c1-18-7-3-5-9-21(18)15-28(16-22-10-6-4-8-19(22)2)25(17-29)13-20-11-23(26)14-24(27)12-20/h3-12,14,17,25H,13,15-16H2,1-2H3/t25-/m0/s1.
What are the key properties of (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal?
(2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal has a molecular weight of 393.48 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[(2-methylphenyl)methyl]amino]-3-(3,5-difluorophenyl)propanal is sourced from PubChem (CID 86614992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).