N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine

C12H17NO2 — CID 4721993

IUPACN-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
SMILESCCCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2/c1-2-3-6-13-8-10-4-5-11-12(7-10)15-9-14-11/h4-5,7,13H,2-3,6,8-9H2,1H3
InChIKeyKROMMYPARAZRAZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.31
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine (PubChem CID 4721993) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
PubChem CID4721993
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
SMILESCCCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2/c1-2-3-6-13-8-10-4-5-11-12(7-10)15-9-14-11/h4-5,7,13H,2-3,6,8-9H2,1H3
InChIKeyKROMMYPARAZRAZ-UHFFFAOYSA-N
XLogP2.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 28650077
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
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3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
CID 109022757
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
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N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62906637
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-butoxypropyl)thiourea
CID 8624723

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine (CID 4721993) is N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine is CCCCNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine?
The InChIKey is KROMMYPARAZRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-6-13-8-10-4-5-11-12(7-10)15-9-14-11/h4-5,7,13H,2-3,6,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine has a molecular weight of 207.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine is sourced from PubChem (CID 4721993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).