3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine

C17H21NO — CID 142889556

IUPAC3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine
SMILESC=CCNC1CC(C)=C(/C=C\C)Oc2ccccc21
InChIInChI=1S/C17H21NO/c1-4-8-16-13(3)12-15(18-11-5-2)14-9-6-7-10-17(14)19-16/h4-10,15,18H,2,11-12H2,1,3H3/b8-4-
InChIKeyIABQYIPEJKGHAN-YWEYNIOJSA-N
MW255.36 g/mol
LogP4.14
Rot. Bonds4

About 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine

3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine (PubChem CID 142889556) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine
PubChem CID142889556
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine
SMILESC=CCNC1CC(C)=C(/C=C\C)Oc2ccccc21
InChIInChI=1S/C17H21NO/c1-4-8-16-13(3)12-15(18-11-5-2)14-9-6-7-10-17(14)19-16/h4-10,15,18H,2,11-12H2,1,3H3/b8-4-
InChIKeyIABQYIPEJKGHAN-YWEYNIOJSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine?
The IUPAC name of 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine (CID 142889556) is 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine.
What is the SMILES notation for 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine?
The canonical SMILES for 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine is C=CCNC1CC(C)=C(/C=C\C)Oc2ccccc21.
What is the InChIKey of 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine?
The InChIKey is IABQYIPEJKGHAN-YWEYNIOJSA-N. The full InChI is InChI=1S/C17H21NO/c1-4-8-16-13(3)12-15(18-11-5-2)14-9-6-7-10-17(14)19-16/h4-10,15,18H,2,11-12H2,1,3H3/b8-4-.
What are the key properties of 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine?
3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine has a molecular weight of 255.36 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(Z)-prop-1-enyl]-N-prop-2-enyl-4,5-dihydro-1-benzoxepin-5-amine is sourced from PubChem (CID 142889556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).