4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine

C13H26N2O2 — CID 114466235

IUPAC4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine
SMILESC=C(C)COCCNC1(CN)CCCOCC1
InChIInChI=1S/C13H26N2O2/c1-12(2)10-17-9-6-15-13(11-14)4-3-7-16-8-5-13/h15H,1,3-11,14H2,2H3
InChIKeyROOWHWBLGSMCMU-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.07
Rot. Bonds7

About 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine

4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine (PubChem CID 114466235) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine
PubChem CID114466235
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine
SMILESC=C(C)COCCNC1(CN)CCCOCC1
InChIInChI=1S/C13H26N2O2/c1-12(2)10-17-9-6-15-13(11-14)4-3-7-16-8-5-13/h15H,1,3-11,14H2,2H3
InChIKeyROOWHWBLGSMCMU-UHFFFAOYSA-N
XLogP1.07
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-(2-methoxyethyl)oxepan-4-amine
CID 65079390
4-(aminomethyl)-N-(2-methoxypropyl)oxepan-4-amine
CID 102697083
2-ethyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]pentane-1,2-diamine
CID 108422717
4-(aminomethyl)-1-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]azepan-4-amine
CID 113589278
4-(aminomethyl)-2,6-dimethyl-N-[2-(2-methylprop-2-enoxy)ethyl]oxan-4-amine
CID 114466181
2-N-[2-(2-methylprop-2-enoxy)ethyl]-2-(oxolan-3-yl)propane-1,2-diamine
CID 114466189
4-(aminomethyl)-2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]oxan-4-amine
CID 114466228
4-(aminomethyl)-2-ethyl-N-[2-(2-methylprop-2-enoxy)ethyl]oxan-4-amine
CID 114466230
4-(aminomethyl)-2,2-dimethyl-N-[2-(2-methylprop-2-enoxy)ethyl]oxan-4-amine
CID 114466231
4-(aminomethyl)-2-ethyl-2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]oxan-4-amine
CID 114466303
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(oxan-3-yl)ethane-1,2-diamine
CID 114466378
4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxan-4-amine
CID 114466426

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine (CID 114466235) is 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine is C=C(C)COCCNC1(CN)CCCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine?
The InChIKey is ROOWHWBLGSMCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-12(2)10-17-9-6-15-13(11-14)4-3-7-16-8-5-13/h15H,1,3-11,14H2,2H3.
What are the key properties of 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine?
4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine has a molecular weight of 242.36 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]oxepan-4-amine is sourced from PubChem (CID 114466235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).