(3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine

C18H21NO — CID 143592092

IUPAC(3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine
SMILESC=CC1=C(/C=C\C)/C(=C/CCN)c2ccccc2CO1
InChIInChI=1S/C18H21NO/c1-3-8-17-16(11-7-12-19)15-10-6-5-9-14(15)13-20-18(17)4-2/h3-6,8-11H,2,7,12-13,19H2,1H3/b8-3-,16-11+
InChIKeyYZOHCIZSRIWPSS-DQTDZJCCSA-N
MW267.37 g/mol
LogP3.97
Rot. Bonds4

About (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine

(3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine (PubChem CID 143592092) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine.

Molecular Properties

Compound Name(3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine
PubChem CID143592092
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine
SMILESC=CC1=C(/C=C\C)/C(=C/CCN)c2ccccc2CO1
InChIInChI=1S/C18H21NO/c1-3-8-17-16(11-7-12-19)15-10-6-5-9-14(15)13-20-18(17)4-2/h3-6,8-11H,2,7,12-13,19H2,1H3/b8-3-,16-11+
InChIKeyYZOHCIZSRIWPSS-DQTDZJCCSA-N
XLogP3.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine with MolForge

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Related Compounds

(3Z)-3-[6-ethenyl-7-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]propan-1-amine
CID 143127856
N-methyl-N-[(3E)-3-[3-methyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propyl]formamide
CID 143584387
(11Z)-11-butylidene-6H-benzo[c][1]benzoxepine
CID 59586813
2-ethenyl-3-[(Z)-prop-1-enyl]-1H-indene
CID 58975510
11-(3-chloropropylidene)-6H-benzo[c][1]benzoxepine
CID 67069125
[(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-methylazanium
CID 86308724
(11E)-11-ethylidene-6H-benzo[c][1]benzoxepine
CID 142906679
3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
CID 17908
4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine
CID 70370119
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-diethylpropan-1-amine
CID 139024692
(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-trimethylsilylpropan-1-amine
CID 91709650
(3E)-3-hexylidene-1H-2-benzofuran
CID 134982783

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine?
The IUPAC name of (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine (CID 143592092) is (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine.
What is the SMILES notation for (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine?
The canonical SMILES for (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine is C=CC1=C(/C=C\C)/C(=C/CCN)c2ccccc2CO1.
What is the InChIKey of (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine?
The InChIKey is YZOHCIZSRIWPSS-DQTDZJCCSA-N. The full InChI is InChI=1S/C18H21NO/c1-3-8-17-16(11-7-12-19)15-10-6-5-9-14(15)13-20-18(17)4-2/h3-6,8-11H,2,7,12-13,19H2,1H3/b8-3-,16-11+.
What are the key properties of (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine?
(3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine has a molecular weight of 267.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[3-ethenyl-4-[(Z)-prop-1-enyl]-1H-2-benzoxepin-5-ylidene]propan-1-amine is sourced from PubChem (CID 143592092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).