(1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine

C17H23N3O2 — CID 97229124

IUPAC(1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine
SMILESCC(C)n1cc([C@H](C)NC[C@H]2COc3ccccc3O2)cn1
InChIInChI=1S/C17H23N3O2/c1-12(2)20-10-14(8-19-20)13(3)18-9-15-11-21-16-6-4-5-7-17(16)22-15/h4-8,10,12-13,15,18H,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeyWWQUFYPBOPYWRU-ZFWWWQNUSA-N
MW301.39 g/mol
LogP2.95
Rot. Bonds5

About (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine

(1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine (PubChem CID 97229124) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine
PubChem CID97229124
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine
SMILESCC(C)n1cc([C@H](C)NC[C@H]2COc3ccccc3O2)cn1
InChIInChI=1S/C17H23N3O2/c1-12(2)20-10-14(8-19-20)13(3)18-9-15-11-21-16-6-4-5-7-17(16)22-15/h4-8,10,12-13,15,18H,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeyWWQUFYPBOPYWRU-ZFWWWQNUSA-N
XLogP2.95
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylethanamine
CID 155091223
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-pyridin-3-ylethanamine
CID 43204657
4-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)ethyl]phenol
CID 43204652
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1,3-thiazol-2-yl)ethanamine
CID 64988585
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-6-methylheptan-2-amine
CID 125480047
1-cyclohexyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)ethanamine
CID 43769170
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134709761
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)nonan-2-amine
CID 43130020
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
CID 83960709
(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-phenylethanamine
CID 79036025
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine?
The IUPAC name of (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine (CID 97229124) is (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine.
What is the SMILES notation for (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine?
The canonical SMILES for (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine is CC(C)n1cc([C@H](C)NC[C@H]2COc3ccccc3O2)cn1.
What is the InChIKey of (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine?
The InChIKey is WWQUFYPBOPYWRU-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(2)20-10-14(8-19-20)13(3)18-9-15-11-21-16-6-4-5-7-17(16)22-15/h4-8,10,12-13,15,18H,9,11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine?
(1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine has a molecular weight of 301.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-propan-2-ylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 97229124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).