N-octan-2-yl-1,3-benzodioxol-5-amine

C15H23NO2 — CID 43129908

IUPACN-octan-2-yl-1,3-benzodioxol-5-amine
SMILESCCCCCCC(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO2/c1-3-4-5-6-7-12(2)16-13-8-9-14-15(10-13)18-11-17-14/h8-10,12,16H,3-7,11H2,1-2H3
InChIKeyIPXGACYBRWKYHY-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.19
Rot. Bonds7

About N-octan-2-yl-1,3-benzodioxol-5-amine

N-octan-2-yl-1,3-benzodioxol-5-amine (PubChem CID 43129908) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is N-octan-2-yl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-octan-2-yl-1,3-benzodioxol-5-amine
PubChem CID43129908
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC NameN-octan-2-yl-1,3-benzodioxol-5-amine
SMILESCCCCCCC(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO2/c1-3-4-5-6-7-12(2)16-13-8-9-14-15(10-13)18-11-17-14/h8-10,12,16H,3-7,11H2,1-2H3
InChIKeyIPXGACYBRWKYHY-UHFFFAOYSA-N
XLogP4.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
CID 43676290
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
N-heptan-3-yl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63945872
3-(1,3-benzodioxol-5-ylamino)butanethioamide
CID 82084106
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624

Frequently Asked Questions

What is the IUPAC name of N-octan-2-yl-1,3-benzodioxol-5-amine?
The IUPAC name of N-octan-2-yl-1,3-benzodioxol-5-amine (CID 43129908) is N-octan-2-yl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-octan-2-yl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-octan-2-yl-1,3-benzodioxol-5-amine is CCCCCCC(C)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-octan-2-yl-1,3-benzodioxol-5-amine?
The InChIKey is IPXGACYBRWKYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-5-6-7-12(2)16-13-8-9-14-15(10-13)18-11-17-14/h8-10,12,16H,3-7,11H2,1-2H3.
What are the key properties of N-octan-2-yl-1,3-benzodioxol-5-amine?
N-octan-2-yl-1,3-benzodioxol-5-amine has a molecular weight of 249.35 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43129908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).