1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine

C16H26N2O2 — CID 62988832

IUPAC1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CN2CCCOC(C)C2)c1
InChIInChI=1S/C16H26N2O2/c1-13-11-18(7-4-8-20-13)12-15-9-14(10-17-2)5-6-16(15)19-3/h5-6,9,13,17H,4,7-8,10-12H2,1-3H3
InChIKeyZCKYLEVDALVCTO-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.03
Rot. Bonds5

About 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine

1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine (PubChem CID 62988832) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine
PubChem CID62988832
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(OC)c(CN2CCCOC(C)C2)c1
InChIInChI=1S/C16H26N2O2/c1-13-11-18(7-4-8-20-13)12-15-9-14(10-17-2)5-6-16(15)19-3/h5-6,9,13,17H,4,7-8,10-12H2,1-3H3
InChIKeyZCKYLEVDALVCTO-UHFFFAOYSA-N
XLogP2.03
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]methyl]ethanamine
CID 62988833
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162
N-methyl-1-[2-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]furan-3-yl]methanamine
CID 62973918
2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
1-[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]-N-methylmethanamine
CID 63219760
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119
N-methyl-1-[5-[(2-methyl-1,4-oxazepan-4-yl)methyl]furan-2-yl]methanamine
CID 62973922
N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62986419
2-[2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy]acetamide
CID 77084796
1-[3-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-4-methoxyphenyl]-N-methylmethanamine
CID 63160456

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine (CID 62988832) is 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine is CNCc1ccc(OC)c(CN2CCCOC(C)C2)c1.
What is the InChIKey of 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine?
The InChIKey is ZCKYLEVDALVCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13-11-18(7-4-8-20-13)12-15-9-14(10-17-2)5-6-16(15)19-3/h5-6,9,13,17H,4,7-8,10-12H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine?
1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine has a molecular weight of 278.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 62988832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).