3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol

C14H21NO3 — CID 43206537

IUPAC3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
SMILESCC(CCc1ccc2c(c1)OCO2)NCCCO
InChIInChI=1S/C14H21NO3/c1-11(15-7-2-8-16)3-4-12-5-6-13-14(9-12)18-10-17-13/h5-6,9,11,15-16H,2-4,7-8,10H2,1H3
InChIKeyZIYCNPJAURXJAX-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.71
Rot. Bonds7

About 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol

3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol (PubChem CID 43206537) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
PubChem CID43206537
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
SMILESCC(CCc1ccc2c(c1)OCO2)NCCCO
InChIInChI=1S/C14H21NO3/c1-11(15-7-2-8-16)3-4-12-5-6-13-14(9-12)18-10-17-13/h5-6,9,11,15-16H,2-4,7-8,10H2,1H3
InChIKeyZIYCNPJAURXJAX-UHFFFAOYSA-N
XLogP1.71
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
CID 103903591
4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine
CID 119164824
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
4-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-2-amine
CID 106395340
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619202
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol (CID 43206537) is 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol is CC(CCc1ccc2c(c1)OCO2)NCCCO.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol?
The InChIKey is ZIYCNPJAURXJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(15-7-2-8-16)3-4-12-5-6-13-14(9-12)18-10-17-13/h5-6,9,11,15-16H,2-4,7-8,10H2,1H3.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol?
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol is sourced from PubChem (CID 43206537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).