N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine

C16H25ClN2O — CID 114850835

IUPACN-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Cl)cc1N1CCCOCC1
InChIInChI=1S/C16H25ClN2O/c1-16(2,3)18-12-13-5-6-14(17)11-15(13)19-7-4-9-20-10-8-19/h5-6,11,18H,4,7-10,12H2,1-3H3
InChIKeyUOIWSNYPOAJMBV-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.45
Rot. Bonds3

About N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine

N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 114850835) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID114850835
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC NameN-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Cl)cc1N1CCCOCC1
InChIInChI=1S/C16H25ClN2O/c1-16(2,3)18-12-13-5-6-14(17)11-15(13)19-7-4-9-20-10-8-19/h5-6,11,18H,4,7-10,12H2,1-3H3
InChIKeyUOIWSNYPOAJMBV-UHFFFAOYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
CID 114850847
N-[[4-chloro-2-(4-methoxypiperidin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114848126
1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]pyrrolidine-3,4-diol
CID 106670521
[5-chloro-2-(1,4-oxazepan-4-yl)phenyl]methanol
CID 114845567
1-[2-[(tert-butylamino)methyl]-5-chlorophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 114851035
2-(4-chloro-2-morpholin-4-ylphenyl)ethanamine
CID 114860184
N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine
CID 63566560
4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
CID 114844265
N-[[5-chloro-2-(2-methylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114847339
5-chloro-2-(1,4-oxazepan-4-yl)aniline
CID 62987959
N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 55153715
1-(5-chloro-2-morpholin-4-ylphenyl)-2-methylpropan-2-amine
CID 117425635

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 114850835) is N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(Cl)cc1N1CCCOCC1.
What is the InChIKey of N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is UOIWSNYPOAJMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-16(2,3)18-12-13-5-6-14(17)11-15(13)19-7-4-9-20-10-8-19/h5-6,11,18H,4,7-10,12H2,1-3H3.
What are the key properties of N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 296.84 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114850835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).