2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide

C15H23BrN2O3 — CID 32531038

IUPAC2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)C[C@H](O)COc1cccc(Br)c1
InChIInChI=1S/C15H23BrN2O3/c1-11(2)17-15(20)9-18(3)8-13(19)10-21-14-6-4-5-12(16)7-14/h4-7,11,13,19H,8-10H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyWVLDYCVITRLHCG-ZDUSSCGKSA-N
MW359.26 g/mol
LogP1.65
Rot. Bonds8

About 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide

2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide (PubChem CID 32531038) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide
PubChem CID32531038
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Name2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)C[C@H](O)COc1cccc(Br)c1
InChIInChI=1S/C15H23BrN2O3/c1-11(2)17-15(20)9-18(3)8-13(19)10-21-14-6-4-5-12(16)7-14/h4-7,11,13,19H,8-10H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyWVLDYCVITRLHCG-ZDUSSCGKSA-N
XLogP1.65
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide (CID 32531038) is 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)C[C@H](O)COc1cccc(Br)c1.
What is the InChIKey of 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide?
The InChIKey is WVLDYCVITRLHCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-11(2)17-15(20)9-18(3)8-13(19)10-21-14-6-4-5-12(16)7-14/h4-7,11,13,19H,8-10H2,1-3H3,(H,17,20)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide?
2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide has a molecular weight of 359.26 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 32531038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).