(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine

C19H24N2O2 — CID 97322864

IUPAC(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
SMILESCC[C@H](N[C@H](C)c1ccc2c(c1)OCCCO2)c1ccncc1
InChIInChI=1S/C19H24N2O2/c1-3-17(15-7-9-20-10-8-15)21-14(2)16-5-6-18-19(13-16)23-12-4-11-22-18/h5-10,13-14,17,21H,3-4,11-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyHRAAAVFWZYJICW-PBHICJAKSA-N
MW312.41 g/mol
LogP4.04
Rot. Bonds5

About (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine

(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine (PubChem CID 97322864) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine.

Molecular Properties

Compound Name(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
PubChem CID97322864
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
SMILESCC[C@H](N[C@H](C)c1ccc2c(c1)OCCCO2)c1ccncc1
InChIInChI=1S/C19H24N2O2/c1-3-17(15-7-9-20-10-8-15)21-14(2)16-5-6-18-19(13-16)23-12-4-11-22-18/h5-10,13-14,17,21H,3-4,11-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyHRAAAVFWZYJICW-PBHICJAKSA-N
XLogP4.04
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hex-5-yn-3-amine
CID 115723594
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81388204
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-thiophen-2-ylethyl]ethanamine
CID 81389427
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
(1R)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81406233
1-(4-ethylphenyl)-N-[(1S)-1-pyridin-4-ylethyl]propan-1-amine
CID 81405582
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[1-(furan-2-yl)ethyl]ethanamine
CID 43535500
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43195700
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine?
The IUPAC name of (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine (CID 97322864) is (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine.
What is the SMILES notation for (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine?
The canonical SMILES for (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine is CC[C@H](N[C@H](C)c1ccc2c(c1)OCCCO2)c1ccncc1.
What is the InChIKey of (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine?
The InChIKey is HRAAAVFWZYJICW-PBHICJAKSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-3-17(15-7-9-20-10-8-15)21-14(2)16-5-6-18-19(13-16)23-12-4-11-22-18/h5-10,13-14,17,21H,3-4,11-12H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine?
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine has a molecular weight of 312.41 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine is sourced from PubChem (CID 97322864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).