[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine

C13H20N2O — CID 62987895

IUPAC[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine
SMILESCC1CN(c2ccc(CN)cc2)CCCO1
InChIInChI=1S/C13H20N2O/c1-11-10-15(7-2-8-16-11)13-5-3-12(9-14)4-6-13/h3-6,11H,2,7-10,14H2,1H3
InChIKeyVJHOUZPHWGRBOH-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.76
Rot. Bonds2

About [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine

[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine (PubChem CID 62987895) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine
PubChem CID62987895
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine
SMILESCC1CN(c2ccc(CN)cc2)CCCO1
InChIInChI=1S/C13H20N2O/c1-11-10-15(7-2-8-16-11)13-5-3-12(9-14)4-6-13/h3-6,11H,2,7-10,14H2,1H3
InChIKeyVJHOUZPHWGRBOH-UHFFFAOYSA-N
XLogP1.76
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methyl-1,4-oxazepan-4-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 62988072
2-methoxy-N-[[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
CID 63071711
[4-(3-methylpiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 75485261
[4-(aminomethyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119316814
N-methyl-1-[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973065
[2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)-4-pyridinyl]methanamine
CID 113379380
[5-(2-methylmorpholin-4-yl)-2-pyridinyl]methanamine
CID 115486800
4-[4-(bromomethyl)-3-methylphenyl]-2-methyl-1,4-oxazepane
CID 107082966
[6-methyl-2-(2-methyl-1,4-oxazepan-4-yl)-3-pyridinyl]methanamine
CID 55152369
2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62988279
[2-fluoro-4-(2-methylmorpholin-4-yl)phenyl]methanamine
CID 115366639
[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 81151147

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine?
The IUPAC name of [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine (CID 62987895) is [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine.
What is the SMILES notation for [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine?
The canonical SMILES for [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine is CC1CN(c2ccc(CN)cc2)CCCO1.
What is the InChIKey of [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine?
The InChIKey is VJHOUZPHWGRBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11-10-15(7-2-8-16-11)13-5-3-12(9-14)4-6-13/h3-6,11H,2,7-10,14H2,1H3.
What are the key properties of [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine?
[4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine has a molecular weight of 220.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanamine is sourced from PubChem (CID 62987895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).