N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine

C12H21NO — CID 177320189

IUPACN-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
SMILESCNCCC/C1=C(\C)CCC/C=C\O1
InChIInChI=1S/C12H21NO/c1-11-7-4-3-5-10-14-12(11)8-6-9-13-2/h5,10,13H,3-4,6-9H2,1-2H3/b10-5-,12-11-
InChIKeyMHIZMWYNVCZMMR-UZQSCXJDSA-N
MW195.31 g/mol
LogP2.97
Rot. Bonds4

About N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine

N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine (PubChem CID 177320189) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
PubChem CID177320189
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
SMILESCNCCC/C1=C(\C)CCC/C=C\O1
InChIInChI=1S/C12H21NO/c1-11-7-4-3-5-10-14-12(11)8-6-9-13-2/h5,10,13H,3-4,6-9H2,1-2H3/b10-5-,12-11-
InChIKeyMHIZMWYNVCZMMR-UZQSCXJDSA-N
XLogP2.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.97
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-(2-methoxycyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 144387401
(2Z)-2-methyl-3-(4-methylpent-3-enyl)-5,6,7,8-tetrahydro-4H-1,4-oxazocine
CID 167071214
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
3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
CID 177319772
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-(3-methyl-4,5-dihydrooxepin-2-yl)propan-1-amine
CID 177320182
5-methyl-4-[(Z)-prop-1-enoxy]hex-4-en-1-amine
CID 177320203
(Z)-4-ethoxy-N-methylhex-4-en-1-amine
CID 177319837

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine (CID 177320189) is N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine is CNCCC/C1=C(\C)CCC/C=C\O1.
What is the InChIKey of N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
The InChIKey is MHIZMWYNVCZMMR-UZQSCXJDSA-N. The full InChI is InChI=1S/C12H21NO/c1-11-7-4-3-5-10-14-12(11)8-6-9-13-2/h5,10,13H,3-4,6-9H2,1-2H3/b10-5-,12-11-.
What are the key properties of N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(2Z,7E)-3-methyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine is sourced from PubChem (CID 177320189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).