2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal

C19H27N3O2 — CID 166812065

IUPAC2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal
SMILESCc1c(COCC(N)(C=O)C(C)C)cccc1[C@H](C)c1cnc[nH]1
InChIInChI=1S/C19H27N3O2/c1-13(2)19(20,10-23)11-24-9-16-6-5-7-17(14(16)3)15(4)18-8-21-12-22-18/h5-8,10,12-13,15H,9,11,20H2,1-4H3,(H,21,22)/t15-,19?/m0/s1
InChIKeyBXKNQIFTFCDCCH-FUKCDUGKSA-N
MW329.44 g/mol
LogP2.94
Rot. Bonds8

About 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal

2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal (PubChem CID 166812065) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal.

Molecular Properties

Compound Name2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal
PubChem CID166812065
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal
SMILESCc1c(COCC(N)(C=O)C(C)C)cccc1[C@H](C)c1cnc[nH]1
InChIInChI=1S/C19H27N3O2/c1-13(2)19(20,10-23)11-24-9-16-6-5-7-17(14(16)3)15(4)18-8-21-12-22-18/h5-8,10,12-13,15H,9,11,20H2,1-4H3,(H,21,22)/t15-,19?/m0/s1
InChIKeyBXKNQIFTFCDCCH-FUKCDUGKSA-N
XLogP2.94
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl 3-methylbutanoate
CID 56942165
[3-[1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methanol
CID 14950643
3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]propanoic acid
CID 154036671
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
CID 170650389
N-ethyl-N-[8-[1-(1H-imidazol-5-yl)ethyl]naphthalen-2-yl]formamide
CID 143737745
2-[(1S)-1-(3-ethyl-2-methylphenyl)ethyl]-1H-imidazole
CID 124562149
2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethanamine
CID 172505839
(E)-but-2-enedioate;5-[1-(4-methylthiophen-3-yl)ethyl]-1H-imidazole
CID 24848635
5-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1H-imidazole
CID 171381974
2-(hydroxymethyl)-6-[1-(1H-imidazol-5-yl)prop-2-enyl]phenol
CID 70276529
(2-chloro-6-ethylphenyl)-(1H-imidazol-5-yl)methanol
CID 58951912

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal?
The IUPAC name of 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal (CID 166812065) is 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal.
What is the SMILES notation for 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal?
The canonical SMILES for 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal is Cc1c(COCC(N)(C=O)C(C)C)cccc1[C@H](C)c1cnc[nH]1.
What is the InChIKey of 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal?
The InChIKey is BXKNQIFTFCDCCH-FUKCDUGKSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-13(2)19(20,10-23)11-24-9-16-6-5-7-17(14(16)3)15(4)18-8-21-12-22-18/h5-8,10,12-13,15H,9,11,20H2,1-4H3,(H,21,22)/t15-,19?/m0/s1.
What are the key properties of 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal?
2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal has a molecular weight of 329.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-2-methylphenyl]methoxymethyl]-3-methylbutanal is sourced from PubChem (CID 166812065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).