4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride

C18H27ClN2O — CID 3043836

IUPAC4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCC1(C)OCCn2c1c(C)c1ccccc12.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-14-15-8-4-5-9-16(15)20-12-13-21-18(2,17(14)20)10-6-7-11-19-3;/h4-5,8-9,19H,6-7,10-13H2,1-3H3;1H
InChIKeyWTMRWJXFSPEILP-UHFFFAOYSA-N
MW322.88 g/mol
LogP4.01
Rot. Bonds5

About 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride

4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride (PubChem CID 3043836) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride
PubChem CID3043836
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCCC1(C)OCCn2c1c(C)c1ccccc12.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-14-15-8-4-5-9-16(15)20-12-13-21-18(2,17(14)20)10-6-7-11-19-3;/h4-5,8-9,19H,6-7,10-13H2,1-3H3;1H
InChIKeyWTMRWJXFSPEILP-UHFFFAOYSA-N
XLogP4.01
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride?
The IUPAC name of 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride (CID 3043836) is 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride is CNCCCCC1(C)OCCn2c1c(C)c1ccccc12.Cl.
What is the InChIKey of 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride?
The InChIKey is WTMRWJXFSPEILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.ClH/c1-14-15-8-4-5-9-16(15)20-12-13-21-18(2,17(14)20)10-6-7-11-19-3;/h4-5,8-9,19H,6-7,10-13H2,1-3H3;1H.
What are the key properties of 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride?
4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride has a molecular weight of 322.88 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,10-dimethyl-3,4-dihydro-[1,4]oxazino[4,3-a]indol-1-yl)-N-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 3043836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).