(1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine

C18H21ClN2O2 — CID 88950817

IUPAC(1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@@H](C)N(Cl)CC2CNc3ccccc3O2)c1
InChIInChI=1S/C18H21ClN2O2/c1-13(14-6-5-7-15(10-14)22-2)21(19)12-16-11-20-17-8-3-4-9-18(17)23-16/h3-10,13,16,20H,11-12H2,1-2H3/t13-,16?/m1/s1
InChIKeyXFBCJZDELJFKRB-JBZHPUCOSA-N
MW332.83 g/mol
LogP4.09
Rot. Bonds5

About (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine

(1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine (PubChem CID 88950817) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
PubChem CID88950817
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name(1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@@H](C)N(Cl)CC2CNc3ccccc3O2)c1
InChIInChI=1S/C18H21ClN2O2/c1-13(14-6-5-7-15(10-14)22-2)21(19)12-16-11-20-17-8-3-4-9-18(17)23-16/h3-10,13,16,20H,11-12H2,1-2H3/t13-,16?/m1/s1
InChIKeyXFBCJZDELJFKRB-JBZHPUCOSA-N
XLogP4.09
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-N-ethylbutan-1-amine
CID 43199652
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-N-(thiophen-2-ylmethyl)propan-2-amine
CID 61452567
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]pyrrolidin-3-amine
CID 63301494
2-[[4-(2-methylpropoxy)phenyl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228895
2-(cyclopentyloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 117051051
N-ethyl-N-[1-(3-methoxyphenyl)ethyl]piperidin-3-amine
CID 55250096
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102913570
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 43527003
N-[1-(3-methoxyphenyl)ethyl]-N-propylpiperidin-3-amine
CID 63637072
N-[1-(3-methoxyphenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106603171
2-[1-(3-methoxyphenyl)ethyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106607019
(1S)-1-[3-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]ethanamine
CID 66348382

Frequently Asked Questions

What is the IUPAC name of (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine (CID 88950817) is (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine is COc1cccc([C@@H](C)N(Cl)CC2CNc3ccccc3O2)c1.
What is the InChIKey of (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine?
The InChIKey is XFBCJZDELJFKRB-JBZHPUCOSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-13(14-6-5-7-15(10-14)22-2)21(19)12-16-11-20-17-8-3-4-9-18(17)23-16/h3-10,13,16,20H,11-12H2,1-2H3/t13-,16?/m1/s1.
What are the key properties of (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine?
(1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine has a molecular weight of 332.83 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-chloro-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 88950817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).