N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine

C17H28N2O — CID 63193314

IUPACN-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine
SMILESCCCCCNCC(C)N1CCOc2ccccc2C1
InChIInChI=1S/C17H28N2O/c1-3-4-7-10-18-13-15(2)19-11-12-20-17-9-6-5-8-16(17)14-19/h5-6,8-9,15,18H,3-4,7,10-14H2,1-2H3
InChIKeyUWRHPUSOWPHKPA-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds7

About N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine

N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine (PubChem CID 63193314) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine
PubChem CID63193314
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine
SMILESCCCCCNCC(C)N1CCOc2ccccc2C1
InChIInChI=1S/C17H28N2O/c1-3-4-7-10-18-13-15(2)19-11-12-20-17-9-6-5-8-16(17)14-19/h5-6,8-9,15,18H,3-4,7,10-14H2,1-2H3
InChIKeyUWRHPUSOWPHKPA-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide
CID 131930702
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-2-methylpropan-2-amine
CID 63192958
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]cyclopropanamine
CID 63192957
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 63192699
N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine
CID 63193087
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine
CID 63193002
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethylpentan-1-amine
CID 63192695
N-tert-butyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine
CID 63193003
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
4-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 164635188
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentanenitrile
CID 55159835

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine?
The IUPAC name of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine (CID 63193314) is N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine.
What is the SMILES notation for N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine?
The canonical SMILES for N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine is CCCCCNCC(C)N1CCOc2ccccc2C1.
What is the InChIKey of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine?
The InChIKey is UWRHPUSOWPHKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-4-7-10-18-13-15(2)19-11-12-20-17-9-6-5-8-16(17)14-19/h5-6,8-9,15,18H,3-4,7,10-14H2,1-2H3.
What are the key properties of N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine?
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine is sourced from PubChem (CID 63193314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).