N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine

C16H26N2O2 — CID 62986419

IUPACN-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CN2CCCOCC2)c1
InChIInChI=1S/C16H26N2O2/c1-3-17-12-14-5-6-16(19-2)15(11-14)13-18-7-4-9-20-10-8-18/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3
InChIKeyRXORCCSWYOYVAA-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.03
Rot. Bonds6

About N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine

N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine (PubChem CID 62986419) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
PubChem CID62986419
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(CN2CCCOCC2)c1
InChIInChI=1S/C16H26N2O2/c1-3-17-12-14-5-6-16(19-2)15(11-14)13-18-7-4-9-20-10-8-18/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3
InChIKeyRXORCCSWYOYVAA-UHFFFAOYSA-N
XLogP2.03
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-(morpholin-4-ylmethyl)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;dihydrochloride
CID 17216121
N-[[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]methyl]ethanamine
CID 62988833
N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 17216096
2-(3,4-dimethoxyphenyl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
CID 17216059
2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylamino]butan-1-ol
CID 17216054
1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 19625014
N-[[3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62974479
2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1-phenylethanol;dihydrochloride
CID 17216101
2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
CID 17216019
N-[(2,5-dimethoxyphenyl)methyl]-1-[4-(morpholin-4-ylmethyl)phenyl]methanamine
CID 78809737
2-methoxy-5-(1,4-oxazepan-4-ylmethyl)phenol
CID 82979671
O-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]hydroxylamine
CID 117384193

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine (CID 62986419) is N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine is CCNCc1ccc(OC)c(CN2CCCOCC2)c1.
What is the InChIKey of N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine?
The InChIKey is RXORCCSWYOYVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-3-17-12-14-5-6-16(19-2)15(11-14)13-18-7-4-9-20-10-8-18/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3.
What are the key properties of N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine?
N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine has a molecular weight of 278.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 62986419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).