3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine

C19H22N2 — CID 3048898

IUPAC3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESc1ccc2c(c1)CCc1cc(CN3CCCC3)ccc1N2
InChIInChI=1S/C19H22N2/c1-2-6-18-16(5-1)8-9-17-13-15(7-10-19(17)20-18)14-21-11-3-4-12-21/h1-2,5-7,10,13,20H,3-4,8-9,11-12,14H2
InChIKeyJDBLDLHTJKPQIS-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.12
Rot. Bonds2

About 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine

3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine (PubChem CID 3048898) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine.

Molecular Properties

Compound Name3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
PubChem CID3048898
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
SMILESc1ccc2c(c1)CCc1cc(CN3CCCC3)ccc1N2
InChIInChI=1S/C19H22N2/c1-2-6-18-16(5-1)8-9-17-13-15(7-10-19(17)20-18)14-21-11-3-4-12-21/h1-2,5-7,10,13,20H,3-4,8-9,11-12,14H2
InChIKeyJDBLDLHTJKPQIS-UHFFFAOYSA-N
XLogP4.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 28776156
6-(morpholin-4-ylmethyl)-3,4-dihydro-1H-quinoline-2-thione
CID 141467183
6-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 28776130
ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine
CID 142101611
6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine
CID 23876509
4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane
CID 61419750
4-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)thiomorpholine
CID 43142581
7-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 115104347
6-[(4-propylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 28776065
N-benzyl-6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine
CID 22664192
7-(piperazin-1-ylmethyl)-1,2,3,4-tetrahydroquinoline
CID 82263603
3-[(7-chloro-2-ethyl-5-methylimidazo[4,5-b]pyridin-3-yl)methyl]-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 69016129

Frequently Asked Questions

What is the IUPAC name of 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine?
The IUPAC name of 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine (CID 3048898) is 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine.
What is the SMILES notation for 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine?
The canonical SMILES for 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine is c1ccc2c(c1)CCc1cc(CN3CCCC3)ccc1N2.
What is the InChIKey of 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine?
The InChIKey is JDBLDLHTJKPQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-2-6-18-16(5-1)8-9-17-13-15(7-10-19(17)20-18)14-21-11-3-4-12-21/h1-2,5-7,10,13,20H,3-4,8-9,11-12,14H2.
What are the key properties of 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine?
3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine has a molecular weight of 278.40 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine is sourced from PubChem (CID 3048898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).