N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine

C15H25NO — CID 145138564

IUPACN-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine
SMILESC=CC1=C(C(=C)C)C(CNCCC)OCCC1
InChIInChI=1S/C15H25NO/c1-5-9-16-11-14-15(12(3)4)13(6-2)8-7-10-17-14/h6,14,16H,2-3,5,7-11H2,1,4H3
InChIKeyDVOSMUGHFBZYCH-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.22
Rot. Bonds6

About N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine

N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine (PubChem CID 145138564) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine
PubChem CID145138564
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC NameN-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine
SMILESC=CC1=C(C(=C)C)C(CNCCC)OCCC1
InChIInChI=1S/C15H25NO/c1-5-9-16-11-14-15(12(3)4)13(6-2)8-7-10-17-14/h6,14,16H,2-3,5,7-11H2,1,4H3
InChIKeyDVOSMUGHFBZYCH-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine with MolForge

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Related Compounds

(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
CID 142279471
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CID 142279546
N-[[5-ethenyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]methyl]propan-1-amine
CID 145138560
1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 142279477
N-[(7-methyl-2,3,4,8-tetrahydrochromen-8-id-2-yl)methyl]ethanamine;yttrium
CID 58999634
1-(3,5-dihydro-2H-1-benzofuran-5-id-2-yl)-N-methylmethanamine;yttrium
CID 59106162
2-[(E)-hept-3-en-4-yl]morpholine
CID 68588038
2-Hept-3-en-4-ylmorpholine
CID 68588043
2-[(E)-hex-3-en-3-yl]morpholine
CID 68590550
2-Hex-3-en-3-ylmorpholine
CID 68590552
N-propyl-2-(1,2,5,6-tetrahydronaphthalen-2-yloxy)hexan-1-amine
CID 70997088
N-methyl-1-(1,3,4,6-tetrahydrocyclopenta[c]pyran-1-yl)methanamine
CID 89532761

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine (CID 145138564) is N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine is C=CC1=C(C(=C)C)C(CNCCC)OCCC1.
What is the InChIKey of N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine?
The InChIKey is DVOSMUGHFBZYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-5-9-16-11-14-15(12(3)4)13(6-2)8-7-10-17-14/h6,14,16H,2-3,5,7-11H2,1,4H3.
What are the key properties of N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine?
N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine has a molecular weight of 235.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethenyl-6-prop-1-en-2-yl-2,3,4,7-tetrahydrooxepin-7-yl)methyl]propan-1-amine is sourced from PubChem (CID 145138564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).