(2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal

C22H30N2O — CID 139251026

IUPAC(2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal
SMILESCC(C)[C@H](C=O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H30N2O/c1-16(2)21(15-25)22(17-7-11-19(12-8-17)23(3)4)18-9-13-20(14-10-18)24(5)6/h7-16,21-22H,1-6H3/t21-/m0/s1
InChIKeyKPPSJNACDSCNNE-NRFANRHFSA-N
MW338.50 g/mol
LogP4.42
Rot. Bonds7

About (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal

(2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal (PubChem CID 139251026) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal.

Molecular Properties

Compound Name(2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal
PubChem CID139251026
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name(2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal
SMILESCC(C)[C@H](C=O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H30N2O/c1-16(2)21(15-25)22(17-7-11-19(12-8-17)23(3)4)18-9-13-20(14-10-18)24(5)6/h7-16,21-22H,1-6H3/t21-/m0/s1
InChIKeyKPPSJNACDSCNNE-NRFANRHFSA-N
XLogP4.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[4-(dimethylamino)phenyl]acetaldehyde
CID 54292070
(2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylpent-3-enal
CID 102265565
N,N-dimethyl-4-propan-2-ylaniline;methane
CID 161012849
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
4-(1-amino-2-methylpropyl)-N,N-dimethylaniline;ethane
CID 142883586
(E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal
CID 102265564
(2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal
CID 53359333
4-(3-chloro-4-methylpentan-2-yl)-N,N-dimethylaniline
CID 79297990
4-(3-amino-4-methylpentan-2-yl)-N,N-dimethylaniline
CID 79299472
4-[3-[4-(dimethylamino)phenyl]butan-2-yl]-N,N-dimethylaniline
CID 101124306
2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one
CID 174873775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal?
The IUPAC name of (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal (CID 139251026) is (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal.
What is the SMILES notation for (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal?
The canonical SMILES for (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal is CC(C)[C@H](C=O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal?
The InChIKey is KPPSJNACDSCNNE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O/c1-16(2)21(15-25)22(17-7-11-19(12-8-17)23(3)4)18-9-13-20(14-10-18)24(5)6/h7-16,21-22H,1-6H3/t21-/m0/s1.
What are the key properties of (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal?
(2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal has a molecular weight of 338.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal is sourced from PubChem (CID 139251026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).