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

C16H21NO2 — CID 103786905

IUPACN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
SMILESC#CCCCNC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO2/c1-3-4-5-10-17-13(2)6-7-14-8-9-15-16(11-14)19-12-18-15/h1,8-9,11,13,17H,4-7,10,12H2,2H3
InChIKeyOIVKDNOXXKMFBV-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.74
Rot. Bonds7

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

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine (PubChem CID 103786905) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
PubChem CID103786905
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
SMILESC#CCCCNC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H21NO2/c1-3-4-5-10-17-13(2)6-7-14-8-9-15-16(11-14)19-12-18-15/h1,8-9,11,13,17H,4-7,10,12H2,2H3
InChIKeyOIVKDNOXXKMFBV-UHFFFAOYSA-N
XLogP2.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.74
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]hex-5-yn-1-amine
CID 103903591
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
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
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
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-(pyridazin-3-ylmethyl)butan-2-amine
CID 106895026
4-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)butan-2-amine
CID 167849866

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine (CID 103786905) is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine is C#CCCCNC(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine?
The InChIKey is OIVKDNOXXKMFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-4-5-10-17-13(2)6-7-14-8-9-15-16(11-14)19-12-18-15/h1,8-9,11,13,17H,4-7,10,12H2,2H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine?
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.74, 7 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]pent-4-yn-1-amine is sourced from PubChem (CID 103786905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).