(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine

C19H26ClN3O2 — CID 52505465

IUPAC(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine
SMILESCc1cc(C)n(C[C@H](C)CNCc2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C19H26ClN3O2/c1-13(12-23-15(3)7-14(2)22-23)10-21-11-16-8-17(20)19-18(9-16)24-5-4-6-25-19/h7-9,13,21H,4-6,10-12H2,1-3H3/t13-/m1/s1
InChIKeyAFHMNUOCYFHADK-CYBMUJFWSA-N
MW363.89 g/mol
LogP3.74
Rot. Bonds6

About (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine

(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine (PubChem CID 52505465) has the molecular formula C19H26ClN3O2 and a molecular weight of 363.89 g/mol. Its IUPAC name is (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine
PubChem CID52505465
Molecular FormulaC19H26ClN3O2
Molecular Weight363.89 g/mol
Exact Mass363.17
IUPAC Name(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine
SMILESCc1cc(C)n(C[C@H](C)CNCc2cc(Cl)c3c(c2)OCCCO3)n1
InChIInChI=1S/C19H26ClN3O2/c1-13(12-23-15(3)7-14(2)22-23)10-21-11-16-8-17(20)19-18(9-16)24-5-4-6-25-19/h7-9,13,21H,4-6,10-12H2,1-3H3/t13-/m1/s1
InChIKeyAFHMNUOCYFHADK-CYBMUJFWSA-N
XLogP3.74
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278578
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
7-chloro-N-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 51953808
2-methyl-N-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propan-1-amine
CID 58080517
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 78912538
4-[[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]amino]methyl]benzonitrile
CID 94193768
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]-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]propane-1,3-diamine
CID 60889915
2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-en-1-amine
CID 115574854

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine?
The IUPAC name of (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine (CID 52505465) is (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine.
What is the SMILES notation for (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine?
The canonical SMILES for (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine is Cc1cc(C)n(C[C@H](C)CNCc2cc(Cl)c3c(c2)OCCCO3)n1.
What is the InChIKey of (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine?
The InChIKey is AFHMNUOCYFHADK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26ClN3O2/c1-13(12-23-15(3)7-14(2)22-23)10-21-11-16-8-17(20)19-18(9-16)24-5-4-6-25-19/h7-9,13,21H,4-6,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine?
(2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine has a molecular weight of 363.89 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 52505465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).