3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide

C16H25BrN2O2 — CID 62624298

IUPAC3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide
SMILESCC(C)NCc1cc(Br)ccc1OCCC(=O)NC(C)C
InChIInChI=1S/C16H25BrN2O2/c1-11(2)18-10-13-9-14(17)5-6-15(13)21-8-7-16(20)19-12(3)4/h5-6,9,11-12,18H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyYQXXLTBACHHSHO-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.24
Rot. Bonds8

About 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide

3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide (PubChem CID 62624298) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide
PubChem CID62624298
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide
SMILESCC(C)NCc1cc(Br)ccc1OCCC(=O)NC(C)C
InChIInChI=1S/C16H25BrN2O2/c1-11(2)18-10-13-9-14(17)5-6-15(13)21-8-7-16(20)19-12(3)4/h5-6,9,11-12,18H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyYQXXLTBACHHSHO-UHFFFAOYSA-N
XLogP3.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 43277624
3-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-propan-2-ylpropanamide
CID 55189402
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935872
3-[4-bromo-2-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 62325278
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-cyclopropylacetamide
CID 43277622
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 63056502
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 43277603
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 2992441
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 43277599
3-[[6-methyl-2-[(propan-2-ylamino)methyl]-3-pyridinyl]oxy]-N-propan-2-ylpropanamide
CID 79158097
3-bromo-4-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 63050942

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide (CID 62624298) is 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide is CC(C)NCc1cc(Br)ccc1OCCC(=O)NC(C)C.
What is the InChIKey of 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide?
The InChIKey is YQXXLTBACHHSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-11(2)18-10-13-9-14(17)5-6-15(13)21-8-7-16(20)19-12(3)4/h5-6,9,11-12,18H,7-8,10H2,1-4H3,(H,19,20).
What are the key properties of 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide?
3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide has a molecular weight of 357.29 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-propan-2-ylpropanamide is sourced from PubChem (CID 62624298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).