(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine

C14H22N2O — CID 112736679

IUPAC(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
SMILESCCC[C@H](N)CN1CCOc2ccccc2C1
InChIInChI=1S/C14H22N2O/c1-2-5-13(15)11-16-8-9-17-14-7-4-3-6-12(14)10-16/h3-4,6-7,13H,2,5,8-11,15H2,1H3/t13-/m0/s1
InChIKeyTVRSYDVVIGQFQX-ZDUSSCGKSA-N
MW234.34 g/mol
LogP2.01
Rot. Bonds4

About (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine

(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine (PubChem CID 112736679) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine.

Molecular Properties

Compound Name(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
PubChem CID112736679
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
SMILESCCC[C@H](N)CN1CCOc2ccccc2C1
InChIInChI=1S/C14H22N2O/c1-2-5-13(15)11-16-8-9-17-14-7-4-3-6-12(14)10-16/h3-4,6-7,13H,2,5,8-11,15H2,1H3/t13-/m0/s1
InChIKeyTVRSYDVVIGQFQX-ZDUSSCGKSA-N
XLogP2.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-2-amine
CID 112735507
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpropan-2-amine
CID 63189675
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)hexan-2-amine
CID 63189422
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-fluorophenyl)ethanamine
CID 107521114
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methylphenyl)ethanol
CID 63192897
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanimidamide
CID 63193188
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid
CID 63192811
1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-2-amine
CID 60854585
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-ol
CID 55160022

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine?
The IUPAC name of (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine (CID 112736679) is (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine.
What is the SMILES notation for (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine?
The canonical SMILES for (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine is CCC[C@H](N)CN1CCOc2ccccc2C1.
What is the InChIKey of (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine?
The InChIKey is TVRSYDVVIGQFQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O/c1-2-5-13(15)11-16-8-9-17-14-7-4-3-6-12(14)10-16/h3-4,6-7,13H,2,5,8-11,15H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine?
(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine has a molecular weight of 234.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine is sourced from PubChem (CID 112736679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).