3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine

C14H27NO — CID 143543991

IUPAC3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine
SMILESCC(C)CCNCCCC1=CCCOCC1
InChIInChI=1S/C14H27NO/c1-13(2)7-10-15-9-3-5-14-6-4-11-16-12-8-14/h6,13,15H,3-5,7-12H2,1-2H3
InChIKeyYOXHRRLKSMIIKT-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.14
Rot. Bonds7

About 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine

3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine (PubChem CID 143543991) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine
PubChem CID143543991
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine
SMILESCC(C)CCNCCCC1=CCCOCC1
InChIInChI=1S/C14H27NO/c1-13(2)7-10-15-9-3-5-14-6-4-11-16-12-8-14/h6,13,15H,3-5,7-12H2,1-2H3
InChIKeyYOXHRRLKSMIIKT-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine with MolForge

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Related Compounds

4-ethyl-3-(2-methoxyethyl)-N-methylhex-4-en-1-amine
CID 89972891
4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine
CID 123759937
4-Methyl-4-(2,3,6,7-tetrahydrooxepin-4-yl)piperidine
CID 143979494
3-(2,3,6,7-Tetrahydrooxepin-4-yl)propan-1-amine
CID 153027868
(3Z)-N-methyl-3-(oxepan-4-ylidene)propan-1-amine
CID 166905350
(3S)-3-methoxy-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496572
3-methoxy-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496725
(3R)-3-methoxy-5-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
CID 172496830
N-ethyl-6-[(6-methylcyclohex-3-en-1-yl)methoxy]hexan-1-amine
CID 64291167
N-methyl-6-[(6-methylcyclohex-3-en-1-yl)methoxy]hexan-1-amine
CID 64291367
6-but-3-enoxy-N-(2-methylpropyl)hexan-1-amine
CID 64292760
N-(2-methylpropyl)-6-pent-4-enoxyhexan-1-amine
CID 79114411

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine?
The IUPAC name of 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine (CID 143543991) is 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine is CC(C)CCNCCCC1=CCCOCC1.
What is the InChIKey of 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine?
The InChIKey is YOXHRRLKSMIIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-13(2)7-10-15-9-3-5-14-6-4-11-16-12-8-14/h6,13,15H,3-5,7-12H2,1-2H3.
What are the key properties of 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine?
3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine has a molecular weight of 225.38 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(2,3,6,7-tetrahydrooxepin-4-yl)propyl]butan-1-amine is sourced from PubChem (CID 143543991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).