N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine

C16H22ClNO3 — CID 61276689

IUPACN-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2c(cc1Cl)OCCO2)C1CCOC1
InChIInChI=1S/C16H22ClNO3/c1-2-4-18-16(11-3-5-19-10-11)12-8-14-15(9-13(12)17)21-7-6-20-14/h8-9,11,16,18H,2-7,10H2,1H3
InChIKeyKDAFAYTXDAXPGL-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.19
Rot. Bonds5

About N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine

N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine (PubChem CID 61276689) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine
PubChem CID61276689
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC NameN-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc2c(cc1Cl)OCCO2)C1CCOC1
InChIInChI=1S/C16H22ClNO3/c1-2-4-18-16(11-3-5-19-10-11)12-8-14-15(9-13(12)17)21-7-6-20-14/h8-9,11,16,18H,2-7,10H2,1H3
InChIKeyKDAFAYTXDAXPGL-UHFFFAOYSA-N
XLogP3.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(2,3-dichlorophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330313
N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107138915
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43497508
N-[(2,5-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276511
N-[(5-bromo-2-iodophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 114032806
N-[(2-chloro-4,5-dimethylphenyl)-cyclopropylmethyl]propan-1-amine
CID 113319474
N-[[2-methyl-4-(trifluoromethyl)phenyl]-(oxolan-3-yl)methyl]propan-1-amine
CID 102754281
N-[cycloocten-1-yl(oxolan-3-yl)methyl]propan-1-amine
CID 106653224
N-[(2,6-difluoro-3-methylphenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 82822964
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxan-4-yl)methanol
CID 62906919
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-propylpentan-1-amine
CID 43497464
N-[(2-ethylpyrazol-3-yl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330423

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine (CID 61276689) is N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine is CCCNC(c1cc2c(cc1Cl)OCCO2)C1CCOC1.
What is the InChIKey of N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine?
The InChIKey is KDAFAYTXDAXPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-2-4-18-16(11-3-5-19-10-11)12-8-14-15(9-13(12)17)21-7-6-20-14/h8-9,11,16,18H,2-7,10H2,1H3.
What are the key properties of N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine?
N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine has a molecular weight of 311.81 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(oxolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 61276689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).