3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline

C26H29N3O — CID 18534761

IUPAC3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline
SMILESNc1cccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)c1
InChIInChI=1S/C26H29N3O/c27-22-9-5-7-20(17-22)14-16-28-15-6-10-23(28)18-29-24-11-2-1-8-21(24)19-30-26-13-4-3-12-25(26)29/h1-5,7-9,11-13,17,23H,6,10,14-16,18-19,27H2
InChIKeyXNMVNXLEIWIHTM-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.01
Rot. Bonds5

About 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline

3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline (PubChem CID 18534761) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline.

Molecular Properties

Compound Name3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline
PubChem CID18534761
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline
SMILESNc1cccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)c1
InChIInChI=1S/C26H29N3O/c27-22-9-5-7-20(17-22)14-16-28-15-6-10-23(28)18-29-24-11-2-1-8-21(24)19-30-26-13-4-3-12-25(26)29/h1-5,7-9,11-13,17,23H,6,10,14-16,18-19,27H2
InChIKeyXNMVNXLEIWIHTM-UHFFFAOYSA-N
XLogP5.01
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-(Benzyloxy)phenyl)piperazine
CID 22615724
2-(2-Methoxyanilino)-2-(2-phenylmethoxyphenyl)acetonitrile
CID 5123423
1-(2-(Phenoxymethyl)phenyl)piperazine
CID 45483466
1-(2-(2-Fluorobenzyloxy)phenyl)piperazine
CID 45483446
2-[(2S)-2-benzyl-4-phenylpiperazin-1-yl]-N-(2-phenoxyethyl)ethanamine
CID 45488994
1-(2-Phenylethyl)-4-(2-propan-2-yloxyphenyl)piperazine
CID 134150497
1-(2-Ethoxyphenyl)-4-[3-(3-phenylpropoxy)propyl]piperazine
CID 155551283
11-Phenyl-10,11-dihydrodibenzo[b,f][1,4]oxazepine
CID 9549648
N-(2-Methoxy-biphenyl-3-yl)-2-phenoxy-N-(R)-1-pyrrolidin-2-ylmethyl-acetamide
CID 44580028
3-Azetidinamine, 1-(6,11-dihydrodibenz(b,e)oxepin-11-yl)-N-ethyl-
CID 3052638
3-Azetidinamine, 1-(6,11-dihydro-5H-dibenz(b,e)oxepin-11-yl)-N-(1-methylethyl)-
CID 3052639
Dibenz(b,e)(1,4)oxazepine-11-ethanamine, 5,11-dihydro-5-acetyl-N,N-dimethyl-, monohydrochloride, (+-)-
CID 3070579

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline?
The IUPAC name of 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline (CID 18534761) is 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline.
What is the SMILES notation for 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline?
The canonical SMILES for 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline is Nc1cccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)c1.
What is the InChIKey of 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline?
The InChIKey is XNMVNXLEIWIHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c27-22-9-5-7-20(17-22)14-16-28-15-6-10-23(28)18-29-24-11-2-1-8-21(24)19-30-26-13-4-3-12-25(26)29/h1-5,7-9,11-13,17,23H,6,10,14-16,18-19,27H2.
What are the key properties of 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline?
3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline has a molecular weight of 399.54 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(6H-benzo[c][1,5]benzoxazepin-11-ylmethyl)pyrrolidin-1-yl]ethyl]aniline is sourced from PubChem (CID 18534761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).