1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride

C18H26Cl2N2O4 — CID 13071623

IUPAC1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride
SMILESCCC(C)NCC(O)COc1ccccc1OCc1onc(C)c1Cl.Cl
InChIInChI=1S/C18H25ClN2O4.ClH/c1-4-12(2)20-9-14(22)10-23-15-7-5-6-8-16(15)24-11-17-18(19)13(3)21-25-17;/h5-8,12,14,20,22H,4,9-11H2,1-3H3;1H
InChIKeyFEBBBTBVNUXVKK-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.77
Rot. Bonds10

About 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride

1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride (PubChem CID 13071623) has the molecular formula C18H26Cl2N2O4 and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride
PubChem CID13071623
Molecular FormulaC18H26Cl2N2O4
Molecular Weight405.32 g/mol
Exact Mass404.13
IUPAC Name1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride
SMILESCCC(C)NCC(O)COc1ccccc1OCc1onc(C)c1Cl.Cl
InChIInChI=1S/C18H25ClN2O4.ClH/c1-4-12(2)20-9-14(22)10-23-15-7-5-6-8-16(15)24-11-17-18(19)13(3)21-25-17;/h5-8,12,14,20,22H,4,9-11H2,1-3H3;1H
InChIKeyFEBBBTBVNUXVKK-UHFFFAOYSA-N
XLogP3.77
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride?
The IUPAC name of 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride (CID 13071623) is 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride is CCC(C)NCC(O)COc1ccccc1OCc1onc(C)c1Cl.Cl.
What is the InChIKey of 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride?
The InChIKey is FEBBBTBVNUXVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4.ClH/c1-4-12(2)20-9-14(22)10-23-15-7-5-6-8-16(15)24-11-17-18(19)13(3)21-25-17;/h5-8,12,14,20,22H,4,9-11H2,1-3H3;1H.
What are the key properties of 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride?
1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride has a molecular weight of 405.32 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-3-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]propan-2-ol;hydrochloride is sourced from PubChem (CID 13071623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).