(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine

C18H27NO3 — CID 97211565

IUPAC(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine
SMILESC[C@H](CC[C@H]1CCCO1)NCc1cccc2c1OCCCO2
InChIInChI=1S/C18H27NO3/c1-14(8-9-16-6-3-10-20-16)19-13-15-5-2-7-17-18(15)22-12-4-11-21-17/h2,5,7,14,16,19H,3-4,6,8-13H2,1H3/t14-,16-/m1/s1
InChIKeyYPKWTKUVHDVFOP-GDBMZVCRSA-N
MW305.42 g/mol
LogP3.29
Rot. Bonds6

About (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine

(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine (PubChem CID 97211565) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine.

Molecular Properties

Compound Name(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine
PubChem CID97211565
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine
SMILESC[C@H](CC[C@H]1CCCO1)NCc1cccc2c1OCCCO2
InChIInChI=1S/C18H27NO3/c1-14(8-9-16-6-3-10-20-16)19-13-15-5-2-7-17-18(15)22-12-4-11-21-17/h2,5,7,14,16,19H,3-4,6,8-13H2,1H3/t14-,16-/m1/s1
InChIKeyYPKWTKUVHDVFOP-GDBMZVCRSA-N
XLogP3.29
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine
CID 93276562
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
CID 81395734
4-(oxolan-2-yl)-N-(1H-pyrazol-5-ylmethyl)butan-2-amine
CID 115607813
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
CID 43583461
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine
CID 60962426
N-[(2-cyclobutyl-1,3-thiazol-5-yl)methyl]-4-(oxolan-2-yl)butan-2-amine
CID 75380778
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine?
The IUPAC name of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine (CID 97211565) is (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine.
What is the SMILES notation for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine?
The canonical SMILES for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine is C[C@H](CC[C@H]1CCCO1)NCc1cccc2c1OCCCO2.
What is the InChIKey of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine?
The InChIKey is YPKWTKUVHDVFOP-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14(8-9-16-6-3-10-20-16)19-13-15-5-2-7-17-18(15)22-12-4-11-21-17/h2,5,7,14,16,19H,3-4,6,8-13H2,1H3/t14-,16-/m1/s1.
What are the key properties of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine?
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine has a molecular weight of 305.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine is sourced from PubChem (CID 97211565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).