(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol

C21H34N2O3 — CID 42453450

IUPAC(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
SMILESC=CCNCc1ccc(OC)cc1OC[C@H](O)CN1CCCCCCC1
InChIInChI=1S/C21H34N2O3/c1-3-11-22-15-18-9-10-20(25-2)14-21(18)26-17-19(24)16-23-12-7-5-4-6-8-13-23/h3,9-10,14,19,22,24H,1,4-8,11-13,15-17H2,2H3/t19-/m1/s1
InChIKeyFVUPDADGNSATEY-LJQANCHMSA-N
MW362.51 g/mol
LogP2.98
Rot. Bonds10

About (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol

(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol (PubChem CID 42453450) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
PubChem CID42453450
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol
SMILESC=CCNCc1ccc(OC)cc1OC[C@H](O)CN1CCCCCCC1
InChIInChI=1S/C21H34N2O3/c1-3-11-22-15-18-9-10-20(25-2)14-21(18)26-17-19(24)16-23-12-7-5-4-6-8-13-23/h3,9-10,14,19,22,24H,1,4-8,11-13,15-17H2,2H3/t19-/m1/s1
InChIKeyFVUPDADGNSATEY-LJQANCHMSA-N
XLogP2.98
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(azocan-1-yl)-3-[2-[[(1,5-dimethylpyrazol-3-yl)methylamino]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45202487
1-(azocan-1-yl)-3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45248101
1-(azocan-1-yl)-3-[5-methoxy-2-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 45200306
1-[2-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45182134
ethyl 4-[[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 45213843
1-(azocan-1-yl)-3-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-5-methoxyphenoxy]propan-2-ol
CID 45201245
1-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 72857305
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
1-[5-methoxy-2-[(2-phenoxyethylamino)methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 45234542
(2R)-1-[2-[(2,2-dimethylmorpholin-4-yl)methyl]-5-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97268684
N-[[4-(azepan-1-ylmethyl)-2-methoxyphenyl]methyl]prop-2-en-1-amine
CID 84750707
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol chloride
CID 53314590

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol (CID 42453450) is (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol is C=CCNCc1ccc(OC)cc1OC[C@H](O)CN1CCCCCCC1.
What is the InChIKey of (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is FVUPDADGNSATEY-LJQANCHMSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-3-11-22-15-18-9-10-20(25-2)14-21(18)26-17-19(24)16-23-12-7-5-4-6-8-13-23/h3,9-10,14,19,22,24H,1,4-8,11-13,15-17H2,2H3/t19-/m1/s1.
What are the key properties of (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol?
(2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 362.51 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azocan-1-yl)-3-[5-methoxy-2-[(prop-2-enylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 42453450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).