3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine

C15H22N2 — CID 104870238

IUPAC3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc2c(c1)CCN(C[C@@H]1CCCN1)CC2
InChIInChI=1S/C15H22N2/c1-2-5-14-8-11-17(10-7-13(14)4-1)12-15-6-3-9-16-15/h1-2,4-5,15-16H,3,6-12H2/t15-/m0/s1
InChIKeyHVGMJOSDARFGFT-HNNXBMFYSA-N
MW230.36 g/mol
LogP1.84
Rot. Bonds2

About 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine

3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 104870238) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID104870238
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc2c(c1)CCN(C[C@@H]1CCCN1)CC2
InChIInChI=1S/C15H22N2/c1-2-5-14-8-11-17(10-7-13(14)4-1)12-15-6-3-9-16-15/h1-2,4-5,15-16H,3,6-12H2/t15-/m0/s1
InChIKeyHVGMJOSDARFGFT-HNNXBMFYSA-N
XLogP1.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-methylpiperidin-2-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 107069314
2-(2-piperidin-2-ylethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 53408872
4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 102819521
1-(2-chlorophenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 93022446
1-(pyrrolidin-2-ylmethyl)azepan-4-one
CID 115020782
1-(2-fluorophenyl)-4-[[(2R)-pyrrolidin-2-yl]methyl]piperazine
CID 93355113
1-(pyrrolidin-2-ylmethyl)piperazine
CID 53406264
2-methyl-1-(pyrrolidin-2-ylmethyl)-3,4-dihydro-2H-quinoline
CID 43199526
ethane;propane;1-(pyrrolidin-2-ylmethyl)pyrrolidine
CID 143192100
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104972706
2-[(3-phenylazetidin-1-yl)methyl]piperidine
CID 79677520
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 104870238) is 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is c1ccc2c(c1)CCN(C[C@@H]1CCCN1)CC2.
What is the InChIKey of 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is HVGMJOSDARFGFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22N2/c1-2-5-14-8-11-17(10-7-13(14)4-1)12-15-6-3-9-16-15/h1-2,4-5,15-16H,3,6-12H2/t15-/m0/s1.
What are the key properties of 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 230.36 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 104870238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).