N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine

C13H20N2O — CID 60888767

IUPACN'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
SMILESCc1cccc2c1OCCCC2NCCN
InChIInChI=1S/C13H20N2O/c1-10-4-2-5-11-12(15-8-7-14)6-3-9-16-13(10)11/h2,4-5,12,15H,3,6-9,14H2,1H3
InChIKeyWLZIFIMHPDTAEA-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.76
Rot. Bonds3

About N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine

N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine (PubChem CID 60888767) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
PubChem CID60888767
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC NameN'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
SMILESCc1cccc2c1OCCCC2NCCN
InChIInChI=1S/C13H20N2O/c1-10-4-2-5-11-12(15-8-7-14)6-3-9-16-13(10)11/h2,4-5,12,15H,3,6-9,14H2,1H3
InChIKeyWLZIFIMHPDTAEA-UHFFFAOYSA-N
XLogP1.76
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
CID 102676080
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
8-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43511874
N-[2-(cyclohexen-1-yl)ethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43766388
9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103931615
9-methyl-N-(3-methylsulfinylbutyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115894422
N-(2-methoxy-2-methylpropyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115728667
9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63822737

Frequently Asked Questions

What is the IUPAC name of N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine?
The IUPAC name of N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine (CID 60888767) is N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine is Cc1cccc2c1OCCCC2NCCN.
What is the InChIKey of N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine?
The InChIKey is WLZIFIMHPDTAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10-4-2-5-11-12(15-8-7-14)6-3-9-16-13(10)11/h2,4-5,12,15H,3,6-9,14H2,1H3.
What are the key properties of N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine?
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine has a molecular weight of 220.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 60888767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).