(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol

C16H26N2O3 — CID 124776136

IUPAC(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)CN[C@H](C)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H26N2O3/c1-11(2)17-8-13(19)9-18-12(3)16-10-20-14-6-4-5-7-15(14)21-16/h4-7,11-13,16-19H,8-10H2,1-3H3/t12-,13+,16-/m1/s1
InChIKeyAANQMDAPDINSQM-DVOMOZLQSA-N
MW294.39 g/mol
LogP1.16
Rot. Bonds7

About (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol

(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 124776136) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
PubChem CID124776136
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC[C@H](O)CN[C@H](C)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H26N2O3/c1-11(2)17-8-13(19)9-18-12(3)16-10-20-14-6-4-5-7-15(14)21-16/h4-7,11-13,16-19H,8-10H2,1-3H3/t12-,13+,16-/m1/s1
InChIKeyAANQMDAPDINSQM-DVOMOZLQSA-N
XLogP1.16
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-hydroxy-3-(propan-2-ylamino)propanamide
CID 163068888
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
(2S)-1-[[(1S)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(4-nitrophenoxy)propan-2-ol
CID 7350978
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
5-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]-1-hydroxyethyl]-2-hydroxybenzenesulfonamide;hydrochloride
CID 23347149
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-3-phenylpropan-1-amine;hydrochloride
CID 44655769
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
CID 65351243
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]acetamide
CID 3135715
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(propan-2-ylamino)propan-1-ol
CID 71633036
N-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-phenylcyclopentan-1-amine
CID 946822
N-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]decanediamide
CID 7564254
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylpentan-1-ol
CID 114013464

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol (CID 124776136) is (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol is CC(C)NC[C@H](O)CN[C@H](C)[C@H]1COc2ccccc2O1.
What is the InChIKey of (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is AANQMDAPDINSQM-DVOMOZLQSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11(2)17-8-13(19)9-18-12(3)16-10-20-14-6-4-5-7-15(14)21-16/h4-7,11-13,16-19H,8-10H2,1-3H3/t12-,13+,16-/m1/s1.
What are the key properties of (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 294.39 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 124776136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).