(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol

C16H23NO3 — CID 97030669

IUPAC(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol
SMILESC[C@](CO)(NCc1cccc2c1OCCCO2)C1CC1
InChIInChI=1S/C16H23NO3/c1-16(11-18,13-6-7-13)17-10-12-4-2-5-14-15(12)20-9-3-8-19-14/h2,4-5,13,17-18H,3,6-11H2,1H3/t16-/m1/s1
InChIKeyWATQFRGXKBXIMH-MRXNPFEDSA-N
MW277.36 g/mol
LogP2.10
Rot. Bonds5

About (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol

(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol (PubChem CID 97030669) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol
PubChem CID97030669
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol
SMILESC[C@](CO)(NCc1cccc2c1OCCCO2)C1CC1
InChIInChI=1S/C16H23NO3/c1-16(11-18,13-6-7-13)17-10-12-4-2-5-14-15(12)20-9-3-8-19-14/h2,4-5,13,17-18H,3,6-11H2,1H3/t16-/m1/s1
InChIKeyWATQFRGXKBXIMH-MRXNPFEDSA-N
XLogP2.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol with MolForge

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
(3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methoxy-3-methylbutan-1-ol
CID 97086982
2-cyclopropyl-2-[(2,3-dimethylphenyl)methylamino]propan-1-ol
CID 111977080
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
2-cyclopropyl-2-[(2-fluorophenyl)methylamino]propan-1-ol
CID 111977207
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 107850799
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclopentyl]methanol
CID 103700403
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
CID 115763090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol?
The IUPAC name of (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol (CID 97030669) is (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol.
What is the SMILES notation for (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol?
The canonical SMILES for (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol is C[C@](CO)(NCc1cccc2c1OCCCO2)C1CC1.
What is the InChIKey of (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol?
The InChIKey is WATQFRGXKBXIMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(11-18,13-6-7-13)17-10-12-4-2-5-14-15(12)20-9-3-8-19-14/h2,4-5,13,17-18H,3,6-11H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol?
(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol has a molecular weight of 277.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol is sourced from PubChem (CID 97030669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).