N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine

C16H26N2O — CID 115464034

IUPACN-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine
SMILESCCNCCc1ccccc1CN1CCCOCC1
InChIInChI=1S/C16H26N2O/c1-2-17-9-8-15-6-3-4-7-16(15)14-18-10-5-12-19-13-11-18/h3-4,6-7,17H,2,5,8-14H2,1H3
InChIKeyKDZMVAJBCVDRBM-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.06
Rot. Bonds6

About N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine

N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine (PubChem CID 115464034) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine
PubChem CID115464034
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC NameN-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine
SMILESCCNCCc1ccccc1CN1CCCOCC1
InChIInChI=1S/C16H26N2O/c1-2-17-9-8-15-6-3-4-7-16(15)14-18-10-5-12-19-13-11-18/h3-4,6-7,17H,2,5,8-14H2,1H3
InChIKeyKDZMVAJBCVDRBM-UHFFFAOYSA-N
XLogP2.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.06
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

2-[2-(azocan-1-ylmethyl)phenyl]-N-ethylethanamine
CID 115463559
2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]-N-ethylethanamine
CID 115463396
2-methyl-N-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]ethyl]propan-1-amine
CID 115463424
N-[[3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62974479
4-[[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]morpholine
CID 13041711
N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62986419
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
N-methyl-3-(1,4-oxazepan-4-ylmethyl)pyridin-2-amine
CID 62973167
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55070158
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111755236
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
N-ethyl-2-[2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]ethanamine
CID 115464062

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine (CID 115464034) is N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine is CCNCCc1ccccc1CN1CCCOCC1.
What is the InChIKey of N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine?
The InChIKey is KDZMVAJBCVDRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-2-17-9-8-15-6-3-4-7-16(15)14-18-10-5-12-19-13-11-18/h3-4,6-7,17H,2,5,8-14H2,1H3.
What are the key properties of N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine?
N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine has a molecular weight of 262.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[2-(1,4-oxazepan-4-ylmethyl)phenyl]ethanamine is sourced from PubChem (CID 115464034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).