N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine

C11H19NO — CID 177320182

IUPACN-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine
SMILESCNCCCC1=C(C)CCC=CO1
InChIInChI=1S/C11H19NO/c1-10-6-3-4-9-13-11(10)7-5-8-12-2/h4,9,12H,3,5-8H2,1-2H3
InChIKeyHHYOTNQGJMBFGN-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.58
Rot. Bonds4

About N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine

N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine (PubChem CID 177320182) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine
PubChem CID177320182
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC NameN-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine
SMILESCNCCCC1=C(C)CCC=CO1
InChIInChI=1S/C11H19NO/c1-10-6-3-4-9-13-11(10)7-5-8-12-2/h4,9,12H,3,5-8H2,1-2H3
InChIKeyHHYOTNQGJMBFGN-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxycyclohepta-1,3,6-trien-1-yl)-N-methylethanamine
CID 142206940
2-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 144387401
(3Z,5E,6Z)-5-ethylidene-7-methoxy-N-methyl-9-methylidene-3-prop-1-en-2-ylundeca-3,6,10-trien-1-amine
CID 155746533
N-methyl-2-(oxepin-4-yl)ethanamine
CID 156063341
2-[(1Z,4Z)-2-methoxycyclonona-1,4,7-trien-1-yl]-N-methylethanamine
CID 173854169
N,5-dimethyl-4-[(Z)-pent-2-en-2-yl]oxyhex-4-en-1-amine
CID 177319659
3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]-N-methylpropan-1-amine
CID 177319745
3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
CID 177319750
acetylene;(Z)-4-ethoxy-N-methylhex-4-en-1-amine;propane
CID 177319836
4-[(Z)-but-1-enoxy]-N,5-dimethylhex-4-en-1-amine
CID 177319942
5-[(Z)-but-1-enoxy]-N,6-dimethylhept-5-en-1-amine
CID 177319959
N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
CID 177320189

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine (CID 177320182) is N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine is CNCCCC1=C(C)CCC=CO1.
What is the InChIKey of N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine?
The InChIKey is HHYOTNQGJMBFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-10-6-3-4-9-13-11(10)7-5-8-12-2/h4,9,12H,3,5-8H2,1-2H3.
What are the key properties of N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine?
N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine is sourced from PubChem (CID 177320182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).