N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine

C17H23NO2 — CID 103903591

IUPACN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO2/c1-3-4-5-6-11-18-14(2)7-8-15-9-10-16-17(12-15)20-13-19-16/h1,9-10,12,14,18H,4-8,11,13H2,2H3
InChIKeyGRDGSLCESMFNNH-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.13
Rot. Bonds8

About N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine (PubChem CID 103903591) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
PubChem CID103903591
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine
SMILESC#CCCCCNC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO2/c1-3-4-5-6-11-18-14(2)7-8-15-9-10-16-17(12-15)20-13-19-16/h1,9-10,12,14,18H,4-8,11,13H2,2H3
InChIKeyGRDGSLCESMFNNH-UHFFFAOYSA-N
XLogP3.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine
CID 119164824
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
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-yl]-1,1-dimethylhydrazine
CID 83005657
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667
4-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butan-2-amine
CID 103275459
4-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)butan-2-amine
CID 167849866
4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
CID 106895026

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine (CID 103903591) is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine is C#CCCCCNC(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine?
The InChIKey is GRDGSLCESMFNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-4-5-6-11-18-14(2)7-8-15-9-10-16-17(12-15)20-13-19-16/h1,9-10,12,14,18H,4-8,11,13H2,2H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine?
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine has a molecular weight of 273.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]hex-5-yn-1-amine is sourced from PubChem (CID 103903591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).