(2S)-2-(dibenzylamino)-5-methylhexanal

C21H27NO — CID 11461035

IUPAC(2S)-2-(dibenzylamino)-5-methylhexanal
SMILESCC(C)CC[C@@H](C=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO/c1-18(2)13-14-21(17-23)22(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-12,17-18,21H,13-16H2,1-2H3/t21-/m0/s1
InChIKeyYSDDBNMLMHJQSI-NRFANRHFSA-N
MW309.45 g/mol
LogP4.69
Rot. Bonds9

About (2S)-2-(dibenzylamino)-5-methylhexanal

(2S)-2-(dibenzylamino)-5-methylhexanal (PubChem CID 11461035) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-5-methylhexanal.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-5-methylhexanal
PubChem CID11461035
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(2S)-2-(dibenzylamino)-5-methylhexanal
SMILESCC(C)CC[C@@H](C=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H27NO/c1-18(2)13-14-21(17-23)22(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-12,17-18,21H,13-16H2,1-2H3/t21-/m0/s1
InChIKeyYSDDBNMLMHJQSI-NRFANRHFSA-N
XLogP4.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.69
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

(2S)-2-(dibenzylamino)-3-phenylmethoxypropanal
CID 11783340
3-N,3-N-dibenzyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 130158972
3-[benzyl(ethyl)amino]-4-oxobutanoic acid
CID 142656024
2-[1-(dibenzylamino)-4-methylpentyl]propanedioic acid
CID 175153951
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanal
CID 10872677
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
(2S)-N,N-dibenzyl-1-benzylimino-4-methylpentan-2-amine
CID 14791980
(2S)-2-(dibenzylamino)-3-phenylmethoxybutanal
CID 131854366
(2S,3R)-2-(dibenzylamino)-3-phenylmethoxybutanal
CID 101382719
(4S)-4-N,4-N-dibenzyl-1-N,1-N-diethylpentane-1,4-diamine
CID 155935553
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]propanal
CID 101191721
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-5-methylhexanal?
The IUPAC name of (2S)-2-(dibenzylamino)-5-methylhexanal (CID 11461035) is (2S)-2-(dibenzylamino)-5-methylhexanal.
What is the SMILES notation for (2S)-2-(dibenzylamino)-5-methylhexanal?
The canonical SMILES for (2S)-2-(dibenzylamino)-5-methylhexanal is CC(C)CC[C@@H](C=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)-5-methylhexanal?
The InChIKey is YSDDBNMLMHJQSI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27NO/c1-18(2)13-14-21(17-23)22(15-19-9-5-3-6-10-19)16-20-11-7-4-8-12-20/h3-12,17-18,21H,13-16H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)-5-methylhexanal?
(2S)-2-(dibenzylamino)-5-methylhexanal has a molecular weight of 309.45 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-5-methylhexanal is sourced from PubChem (CID 11461035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).