N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine

C18H27ClN2O3 — CID 95592449

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine
SMILESC[C@H]1CN(CCNCc2cc(Cl)c3c(c2)OCCCO3)C[C@H](C)O1
InChIInChI=1S/C18H27ClN2O3/c1-13-11-21(12-14(2)24-13)5-4-20-10-15-8-16(19)18-17(9-15)22-6-3-7-23-18/h8-9,13-14,20H,3-7,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHJMSZIBZDLDPHF-KBPBESRZSA-N
MW354.88 g/mol
LogP2.70
Rot. Bonds5

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine (PubChem CID 95592449) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine
PubChem CID95592449
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine
SMILESC[C@H]1CN(CCNCc2cc(Cl)c3c(c2)OCCCO3)C[C@H](C)O1
InChIInChI=1S/C18H27ClN2O3/c1-13-11-21(12-14(2)24-13)5-4-20-10-15-8-16(19)18-17(9-15)22-6-3-7-23-18/h8-9,13-14,20H,3-7,10-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHJMSZIBZDLDPHF-KBPBESRZSA-N
XLogP2.70
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine with MolForge

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43217153
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propane-1,3-diamine
CID 60889915
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 78816728
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037114
5-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55631610
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-en-1-amine
CID 115574854
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 78912538

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine (CID 95592449) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine is C[C@H]1CN(CCNCc2cc(Cl)c3c(c2)OCCCO3)C[C@H](C)O1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine?
The InChIKey is HJMSZIBZDLDPHF-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-13-11-21(12-14(2)24-13)5-4-20-10-15-8-16(19)18-17(9-15)22-6-3-7-23-18/h8-9,13-14,20H,3-7,10-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine has a molecular weight of 354.88 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanamine is sourced from PubChem (CID 95592449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).