N-methyl-2,3,6,7-tetrahydrooxepin-4-amine

C7H13NO — CID 163987942

IUPACN-methyl-2,3,6,7-tetrahydrooxepin-4-amine
SMILESCNC1=CCCOCC1
InChIInChI=1S/C7H13NO/c1-8-7-3-2-5-9-6-4-7/h3,8H,2,4-6H2,1H3
InChIKeyTXZGBUSWDNRFCX-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.90
Rot. Bonds1

About N-methyl-2,3,6,7-tetrahydrooxepin-4-amine

N-methyl-2,3,6,7-tetrahydrooxepin-4-amine (PubChem CID 163987942) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is N-methyl-2,3,6,7-tetrahydrooxepin-4-amine.

Molecular Properties

Compound NameN-methyl-2,3,6,7-tetrahydrooxepin-4-amine
PubChem CID163987942
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC NameN-methyl-2,3,6,7-tetrahydrooxepin-4-amine
SMILESCNC1=CCCOCC1
InChIInChI=1S/C7H13NO/c1-8-7-3-2-5-9-6-4-7/h3,8H,2,4-6H2,1H3
InChIKeyTXZGBUSWDNRFCX-UHFFFAOYSA-N
XLogP0.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2,3,6,7-tetrahydrooxepin-4-amine?
The IUPAC name of N-methyl-2,3,6,7-tetrahydrooxepin-4-amine (CID 163987942) is N-methyl-2,3,6,7-tetrahydrooxepin-4-amine.
What is the SMILES notation for N-methyl-2,3,6,7-tetrahydrooxepin-4-amine?
The canonical SMILES for N-methyl-2,3,6,7-tetrahydrooxepin-4-amine is CNC1=CCCOCC1.
What is the InChIKey of N-methyl-2,3,6,7-tetrahydrooxepin-4-amine?
The InChIKey is TXZGBUSWDNRFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-8-7-3-2-5-9-6-4-7/h3,8H,2,4-6H2,1H3.
What are the key properties of N-methyl-2,3,6,7-tetrahydrooxepin-4-amine?
N-methyl-2,3,6,7-tetrahydrooxepin-4-amine has a molecular weight of 127.19 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,3,6,7-tetrahydrooxepin-4-amine is sourced from PubChem (CID 163987942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).