N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine

C15H21ClN2O3 — CID 115626276

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
SMILESCCN1CCOC(CNCc2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C15H21ClN2O3/c1-2-18-3-4-19-12(9-18)8-17-7-11-5-13(16)15-14(6-11)20-10-21-15/h5-6,12,17H,2-4,7-10H2,1H3
InChIKeyOCVUBBLTCJHEPY-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.88
Rot. Bonds5

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine (PubChem CID 115626276) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
PubChem CID115626276
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
SMILESCCN1CCOC(CNCc2cc(Cl)c3c(c2)OCO3)C1
InChIInChI=1S/C15H21ClN2O3/c1-2-18-3-4-19-12(9-18)8-17-7-11-5-13(16)15-14(6-11)20-10-21-15/h5-6,12,17H,2-4,7-10H2,1H3
InChIKeyOCVUBBLTCJHEPY-UHFFFAOYSA-N
XLogP1.88
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethylpiperidin-3-amine
CID 61169201
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
1-(4-ethylmorpholin-2-yl)-N-[(1-ethylpyrrol-3-yl)methyl]methanamine
CID 114399548
1-(4-ethylmorpholin-2-yl)-N-[[4-(methoxymethyl)phenyl]methyl]methanamine
CID 115653577
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 113235638
4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 114399651
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 104702435
1-(4-ethylmorpholin-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 115968124
N-[(2,4-difluorophenyl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 78946861
1-(4-ethylmorpholin-2-yl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]methanamine
CID 115756743
3-[[(4-ethylmorpholin-2-yl)methylamino]methyl]benzoic acid
CID 103267262

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine (CID 115626276) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine is CCN1CCOC(CNCc2cc(Cl)c3c(c2)OCO3)C1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine?
The InChIKey is OCVUBBLTCJHEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-2-18-3-4-19-12(9-18)8-17-7-11-5-13(16)15-14(6-11)20-10-21-15/h5-6,12,17H,2-4,7-10H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine has a molecular weight of 312.80 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine is sourced from PubChem (CID 115626276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).