4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride

C21H29ClN4O — CID 18357406

IUPAC4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
SMILESCC(C)N(CCC(c1ccccc1)c1cc(N=[N+]=[N-])ccc1O)C(C)C.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-15(2)25(16(3)4)13-12-19(17-8-6-5-7-9-17)20-14-18(23-24-22)10-11-21(20)26;/h5-11,14-16,19,26H,12-13H2,1-4H3;1H
InChIKeyQLTIKURIPRNYLZ-UHFFFAOYSA-N
MW388.94 g/mol
LogP6.40
Rot. Bonds8

About 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride

4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride (PubChem CID 18357406) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
PubChem CID18357406
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
SMILESCC(C)N(CCC(c1ccccc1)c1cc(N=[N+]=[N-])ccc1O)C(C)C.Cl
InChIInChI=1S/C21H28N4O.ClH/c1-15(2)25(16(3)4)13-12-19(17-8-6-5-7-9-17)20-14-18(23-24-22)10-11-21(20)26;/h5-11,14-16,19,26H,12-13H2,1-4H3;1H
InChIKeyQLTIKURIPRNYLZ-UHFFFAOYSA-N
XLogP6.40
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.94
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
CID 18357394
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-ethylphenol
CID 22677023
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;2-[(1R)-3-[[(3R)-3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 11468528
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(propan-2-yloxymethyl)phenol
CID 22735213
(3R)-2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 91809622
3-[3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]propanenitrile
CID 18357318
[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
CID 69343214
1-phenylethyl 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxybenzoate
CID 78147201
3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
CID 25023480
2-[3-[[3-(2-hydroxy-5-methylphenyl)-3-phenylpropyl]-propan-2-ylamino]-1-phenylpropyl]-4-methylphenol
CID 10074968
4-[[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methoxy]-2-hydroxy-4-oxobutanoic acid
CID 118107967
(2R)-2-acetyloxy-2-phenylacetic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
CID 86680237

Frequently Asked Questions

What is the IUPAC name of 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride?
The IUPAC name of 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride (CID 18357406) is 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride.
What is the SMILES notation for 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride?
The canonical SMILES for 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride is CC(C)N(CCC(c1ccccc1)c1cc(N=[N+]=[N-])ccc1O)C(C)C.Cl.
What is the InChIKey of 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride?
The InChIKey is QLTIKURIPRNYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O.ClH/c1-15(2)25(16(3)4)13-12-19(17-8-6-5-7-9-17)20-14-18(23-24-22)10-11-21(20)26;/h5-11,14-16,19,26H,12-13H2,1-4H3;1H.
What are the key properties of 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride?
4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride is sourced from PubChem (CID 18357406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).