1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine

C16H26N2O — CID 62988665

IUPAC1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
SMILESCc1ccc(C(N)CN2CCCOC(C)C2)cc1C
InChIInChI=1S/C16H26N2O/c1-12-5-6-15(9-13(12)2)16(17)11-18-7-4-8-19-14(3)10-18/h5-6,9,14,16H,4,7-8,10-11,17H2,1-3H3
InChIKeyNVDYSALMFWMEEK-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.41
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine

1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine (PubChem CID 62988665) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
PubChem CID62988665
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
SMILESCc1ccc(C(N)CN2CCCOC(C)C2)cc1C
InChIInChI=1S/C16H26N2O/c1-12-5-6-15(9-13(12)2)16(17)11-18-7-4-8-19-14(3)10-18/h5-6,9,14,16H,4,7-8,10-11,17H2,1-3H3
InChIKeyNVDYSALMFWMEEK-UHFFFAOYSA-N
XLogP2.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-ethylmorpholin-4-yl)ethanamine
CID 43562594
2-(2-methyl-1,4-oxazepan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62986559
2-(2-methylmorpholin-4-yl)-1-(3-methylphenyl)ethanamine
CID 61310875
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-amine
CID 55205489
3-(azepan-1-yl)-1-(3,4-dimethylphenyl)propan-1-amine
CID 82021669
1-(2-ethoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine
CID 62986560
N-ethyl-2-(2-methyl-1,4-oxazepan-4-yl)-1-phenylethanamine
CID 62986930
2-(2-methyl-1,4-oxazepan-4-yl)-1-(2-methylphenyl)ethanol
CID 62973662
1-(3,4-dimethylphenyl)-2-(4-propylpiperidin-1-yl)ethanamine
CID 62200555
1-(3,4-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanamine
CID 63973652
2-(azetidin-1-yl)-1-(4-chloro-3-methylphenyl)ethanamine
CID 175078061
1,3-bis[(2S)-2-methyl-1,4-oxazepan-4-yl]propan-2-ol
CID 124829213

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine (CID 62988665) is 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine is Cc1ccc(C(N)CN2CCCOC(C)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine?
The InChIKey is NVDYSALMFWMEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-12-5-6-15(9-13(12)2)16(17)11-18-7-4-8-19-14(3)10-18/h5-6,9,14,16H,4,7-8,10-11,17H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine?
1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine has a molecular weight of 262.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanamine is sourced from PubChem (CID 62988665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).