1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine

C11H12ClNO2 — CID 117324424

IUPAC1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
SMILESNC1(Cc2ccc3c(c2Cl)OCO3)CC1
InChIInChI=1S/C11H12ClNO2/c12-9-7(5-11(13)3-4-11)1-2-8-10(9)15-6-14-8/h1-2H,3-6,13H2
InChIKeyOXTNEKOERLYQTL-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.10
Rot. Bonds2

About 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine

1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine (PubChem CID 117324424) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
PubChem CID117324424
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
SMILESNC1(Cc2ccc3c(c2Cl)OCO3)CC1
InChIInChI=1S/C11H12ClNO2/c12-9-7(5-11(13)3-4-11)1-2-8-10(9)15-6-14-8/h1-2H,3-6,13H2
InChIKeyOXTNEKOERLYQTL-UHFFFAOYSA-N
XLogP2.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-1,3-benzodioxol-4-yl)methyl]cyclopropan-1-amine
CID 117324426
1-(4-chloro-1,3-benzodioxol-5-yl)cyclohexan-1-amine
CID 117387400
1-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117338688
1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117293533
(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117289542
1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropan-1-amine
CID 117342410
1-[(2-chloro-3-fluoro-4-methylphenyl)methyl]cyclopropan-1-amine
CID 117304677
1-[(2,5-dichloroquinolin-6-yl)methyl]cyclopropan-1-amine
CID 117421019
2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
1-[(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117408202
2-[1-(4-chloro-1,3-benzodioxol-5-yl)cyclopropyl]acetic acid
CID 117389760
O-[(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117307229

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The IUPAC name of 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine (CID 117324424) is 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine is NC1(Cc2ccc3c(c2Cl)OCO3)CC1.
What is the InChIKey of 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
The InChIKey is OXTNEKOERLYQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-9-7(5-11(13)3-4-11)1-2-8-10(9)15-6-14-8/h1-2H,3-6,13H2.
What are the key properties of 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine?
1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine has a molecular weight of 225.67 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 117324424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).