N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride

C17H26BrClN2O2 — CID 119738802

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
SMILESCNCC(C)C(=O)NCC1(c2cccc(Br)c2)CCOCC1.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-13(11-19-2)16(21)20-12-17(6-8-22-9-7-17)14-4-3-5-15(18)10-14;/h3-5,10,13,19H,6-9,11-12H2,1-2H3,(H,20,21);1H
InChIKeyFWMBGOHPUMJCMN-UHFFFAOYSA-N
MW405.76 g/mol
LogP2.89
Rot. Bonds6

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride (PubChem CID 119738802) has the molecular formula C17H26BrClN2O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
PubChem CID119738802
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
SMILESCNCC(C)C(=O)NCC1(c2cccc(Br)c2)CCOCC1.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-13(11-19-2)16(21)20-12-17(6-8-22-9-7-17)14-4-3-5-15(18)10-14;/h3-5,10,13,19H,6-9,11-12H2,1-2H3,(H,20,21);1H
InChIKeyFWMBGOHPUMJCMN-UHFFFAOYSA-N
XLogP2.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119744821
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
CID 119738820
(2R)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylbutanamide
CID 94643933
2-methyl-3-(methylamino)-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]propanamide;hydrochloride
CID 119805138
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]octanamide
CID 60535695
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 55888742
(2R)-2-amino-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]propanamide;hydrochloride
CID 119303940
2-methyl-3-(methylamino)-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]propanamide
CID 119805139
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-5-methylthiophene-2-carboxamide
CID 55865433
N-[3-[[4-(3-bromophenyl)oxan-4-yl]methylamino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55889121

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride (CID 119738802) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride is CNCC(C)C(=O)NCC1(c2cccc(Br)c2)CCOCC1.Cl.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
The InChIKey is FWMBGOHPUMJCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2.ClH/c1-13(11-19-2)16(21)20-12-17(6-8-22-9-7-17)14-4-3-5-15(18)10-14;/h3-5,10,13,19H,6-9,11-12H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride has a molecular weight of 405.76 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 119738802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).