N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine

C16H25ClN2O — CID 114850831

IUPACN-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCCOC(C)C1
InChIInChI=1S/C16H25ClN2O/c1-3-7-18-11-14-10-15(17)5-6-16(14)19-8-4-9-20-13(2)12-19/h5-6,10,13,18H,3-4,7-9,11-12H2,1-2H3
InChIKeyHIKYSSBDZADIRR-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.45
Rot. Bonds5

About N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 114850831) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
PubChem CID114850831
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC NameN-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCCOC(C)C1
InChIInChI=1S/C16H25ClN2O/c1-3-7-18-11-14-10-15(17)5-6-16(14)19-8-4-9-20-13(2)12-19/h5-6,10,13,18H,3-4,7-9,11-12H2,1-2H3
InChIKeyHIKYSSBDZADIRR-UHFFFAOYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[5-chloro-2-(2-methylmorpholin-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114847339
N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 114851900
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851804
N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 114847307
N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 62972720
[5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 114218552
N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine
CID 62972131
N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070734
N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853753

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine (CID 114850831) is N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1N1CCCOC(C)C1.
What is the InChIKey of N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is HIKYSSBDZADIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-3-7-18-11-14-10-15(17)5-6-16(14)19-8-4-9-20-13(2)12-19/h5-6,10,13,18H,3-4,7-9,11-12H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine has a molecular weight of 296.84 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114850831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).