N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine

C16H22ClNO2 — CID 79830126

IUPACN-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine
SMILESCC(C)(CCNC1CC1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H22ClNO2/c1-16(2,5-6-18-11-3-4-11)12-9-14-15(10-13(12)17)20-8-7-19-14/h9-11,18H,3-8H2,1-2H3
InChIKeyKCCYOTKKPYPENE-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.53
Rot. Bonds5

About N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine

N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine (PubChem CID 79830126) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine
PubChem CID79830126
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine
SMILESCC(C)(CCNC1CC1)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C16H22ClNO2/c1-16(2,5-6-18-11-3-4-11)12-9-14-15(10-13(12)17)20-8-7-19-14/h9-11,18H,3-8H2,1-2H3
InChIKeyKCCYOTKKPYPENE-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butyl]cyclopropanamine
CID 65305430
N-[3-(5-chloro-4-methylthiophen-2-yl)-3-methylbutyl]cyclopropanamine
CID 102765283
2-(6-chloro-1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 105424248
N-[3-(3-chloro-4-methoxyphenyl)-3-methylbutyl]cyclopropanamine
CID 79829925
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropanamine
CID 82475603
N-[3-(5-chlorothiophen-2-yl)-3-methylbutyl]cyclopropanamine
CID 79830033
N-[4-(2,5-dichlorophenyl)-3,3-dimethylbutyl]cyclopropanamine
CID 81023564
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxycyclohexan-1-amine
CID 86788896
N-[3-(3-bromo-2-fluorophenyl)-3-methylbutyl]cyclopropanamine
CID 106646987
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830943
N-[3-(4-methoxy-3,5-dimethylphenyl)-3-methylbutyl]cyclopropanamine
CID 83068383
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine?
The IUPAC name of N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine (CID 79830126) is N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine.
What is the SMILES notation for N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine?
The canonical SMILES for N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine is CC(C)(CCNC1CC1)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine?
The InChIKey is KCCYOTKKPYPENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-16(2,5-6-18-11-3-4-11)12-9-14-15(10-13(12)17)20-8-7-19-14/h9-11,18H,3-8H2,1-2H3.
What are the key properties of N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine?
N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine has a molecular weight of 295.81 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutyl]cyclopropanamine is sourced from PubChem (CID 79830126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).