N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine

C14H21ClN2O — CID 114850847

IUPACN-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cl)cc1N1CCCOCC1
InChIInChI=1S/C14H21ClN2O/c1-2-16-11-12-4-5-13(15)10-14(12)17-6-3-8-18-9-7-17/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeyQJTRVLLECCWCMX-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.68
Rot. Bonds4

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

N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine (PubChem CID 114850847) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
PubChem CID114850847
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC NameN-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cl)cc1N1CCCOCC1
InChIInChI=1S/C14H21ClN2O/c1-2-16-11-12-4-5-13(15)10-14(12)17-6-3-8-18-9-7-17/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeyQJTRVLLECCWCMX-UHFFFAOYSA-N
XLogP2.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114850835
N-[[4-chloro-2-(4-ethylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114847648
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499371
N-[[4-chloro-2-(4-ethyl-4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114851009
2-[4-[5-chloro-2-(ethylaminomethyl)phenyl]piperazin-1-yl]ethanol
CID 114848526
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 114849168
[5-chloro-2-(1,4-oxazepan-4-yl)phenyl]methanol
CID 114845567
4-chloro-2-(1,4-oxazepan-4-yl)benzaldehyde
CID 114844265
2-(4-chloro-2-morpholin-4-ylphenyl)ethanamine
CID 114860184
1-[5-chloro-2-(ethylaminomethyl)phenyl]-N,N-dimethylpyrrolidin-3-amine
CID 114851050
N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 55153715
1-[1-[5-chloro-2-(ethylaminomethyl)phenyl]pyrrolidin-3-yl]ethanol
CID 114853249

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine (CID 114850847) is N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine is CCNCc1ccc(Cl)cc1N1CCCOCC1.
What is the InChIKey of N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
The InChIKey is QJTRVLLECCWCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-2-16-11-12-4-5-13(15)10-14(12)17-6-3-8-18-9-7-17/h4-5,10,16H,2-3,6-9,11H2,1H3.
What are the key properties of N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine?
N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine has a molecular weight of 268.79 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(1,4-oxazepan-4-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 114850847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).