N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine

C14H21NO2S — CID 82625243

IUPACN-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine
SMILESCC(C)Oc1ccc2c(c1)C(N(C)O)CCCS2
InChIInChI=1S/C14H21NO2S/c1-10(2)17-11-6-7-14-12(9-11)13(15(3)16)5-4-8-18-14/h6-7,9-10,13,16H,4-5,8H2,1-3H3
InChIKeyQAKIZVGZPXGKFI-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.72
Rot. Bonds3

About N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine

N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine (PubChem CID 82625243) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine.

Molecular Properties

Compound NameN-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine
PubChem CID82625243
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine
SMILESCC(C)Oc1ccc2c(c1)C(N(C)O)CCCS2
InChIInChI=1S/C14H21NO2S/c1-10(2)17-11-6-7-14-12(9-11)13(15(3)16)5-4-8-18-14/h6-7,9-10,13,16H,4-5,8H2,1-3H3
InChIKeyQAKIZVGZPXGKFI-UHFFFAOYSA-N
XLogP3.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine?
The IUPAC name of N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine (CID 82625243) is N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine.
What is the SMILES notation for N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine?
The canonical SMILES for N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine is CC(C)Oc1ccc2c(c1)C(N(C)O)CCCS2.
What is the InChIKey of N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine?
The InChIKey is QAKIZVGZPXGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10(2)17-11-6-7-14-12(9-11)13(15(3)16)5-4-8-18-14/h6-7,9-10,13,16H,4-5,8H2,1-3H3.
What are the key properties of N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine?
N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine has a molecular weight of 267.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(7-propan-2-yloxy-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)hydroxylamine is sourced from PubChem (CID 82625243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).