3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

C21H25NO — CID 11709314

IUPAC3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(COc2ccc3c(c2)CCN(CC2CC2)CC3)cc1
InChIInChI=1S/C21H25NO/c1-2-4-18(5-3-1)16-23-21-9-8-19-10-12-22(15-17-6-7-17)13-11-20(19)14-21/h1-5,8-9,14,17H,6-7,10-13,15-16H2
InChIKeyAQRDKFVOYVDLCT-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.08
Rot. Bonds5

About 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11709314) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11709314
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(COc2ccc3c(c2)CCN(CC2CC2)CC3)cc1
InChIInChI=1S/C21H25NO/c1-2-4-18(5-3-1)16-23-21-9-8-19-10-12-22(15-17-6-7-17)13-11-20(19)14-21/h1-5,8-9,14,17H,6-7,10-13,15-16H2
InChIKeyAQRDKFVOYVDLCT-UHFFFAOYSA-N
XLogP4.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 11709314) is 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is c1ccc(COc2ccc3c(c2)CCN(CC2CC2)CC3)cc1.
What is the InChIKey of 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is AQRDKFVOYVDLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-2-4-18(5-3-1)16-23-21-9-8-19-10-12-22(15-17-6-7-17)13-11-20(19)14-21/h1-5,8-9,14,17H,6-7,10-13,15-16H2.
What are the key properties of 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 307.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11709314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).