7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine

C17H23NO — CID 102423902

IUPAC7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine
SMILESC=CCC1(CC=C)CCCc2cc(OC)ccc2N1
InChIInChI=1S/C17H23NO/c1-4-10-17(11-5-2)12-6-7-14-13-15(19-3)8-9-16(14)18-17/h4-5,8-9,13,18H,1-2,6-7,10-12H2,3H3
InChIKeyFIHUTCVATPWXHJ-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.33
Rot. Bonds5

About 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine

7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine (PubChem CID 102423902) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine
PubChem CID102423902
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine
SMILESC=CCC1(CC=C)CCCc2cc(OC)ccc2N1
InChIInChI=1S/C17H23NO/c1-4-10-17(11-5-2)12-6-7-14-13-15(19-3)8-9-16(14)18-17/h4-5,8-9,13,18H,1-2,6-7,10-12H2,3H3
InChIKeyFIHUTCVATPWXHJ-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxyspiro[5,7,8,9-tetrahydrobenzo[7]annulene-6,1'-cyclopropane]
CID 143815719
7-methoxy-2-methyl-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 12827785
7-methoxy-1'-prop-2-enylspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-imidazole]-2'-amine
CID 79496736
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68835490
7-methoxy-1-(prop-2-enylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79247587
(6-methoxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl)methanamine
CID 79247847
6-methoxy-1-pyridin-4-yl-3,4-dihydro-2H-naphthalen-1-ol
CID 22038174
(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
CID 135043755
prop-2-enyl 6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carboxylate
CID 101410049
7-methoxy-9a-prop-2-enyl-2,9-dihydro-1H-xanthen-3-one
CID 102114513
ethane;6-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 143044836

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine (CID 102423902) is 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine is C=CCC1(CC=C)CCCc2cc(OC)ccc2N1.
What is the InChIKey of 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is FIHUTCVATPWXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-4-10-17(11-5-2)12-6-7-14-13-15(19-3)8-9-16(14)18-17/h4-5,8-9,13,18H,1-2,6-7,10-12H2,3H3.
What are the key properties of 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine?
7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 257.38 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-bis(prop-2-enyl)-1,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 102423902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).