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

C18H29NO2 — CID 43104414

IUPACN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H29NO2/c1-13(2)5-6-14(3)19-15(4)7-8-16-9-10-17-18(11-16)21-12-20-17/h9-11,13-15,19H,5-8,12H2,1-4H3
InChIKeyTYXMNILAUCZAPJ-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.15
Rot. Bonds8

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

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine (PubChem CID 43104414) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
PubChem CID43104414
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
SMILESCC(C)CCC(C)NC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H29NO2/c1-13(2)5-6-14(3)19-15(4)7-8-16-9-10-17-18(11-16)21-12-20-17/h9-11,13-15,19H,5-8,12H2,1-4H3
InChIKeyTYXMNILAUCZAPJ-UHFFFAOYSA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
CID 115890316
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
CID 43194906
N'-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119164692
4-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)butan-2-amine
CID 167849866
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine
CID 115714684
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine (CID 43104414) is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine is CC(C)CCC(C)NC(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine?
The InChIKey is TYXMNILAUCZAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)5-6-14(3)19-15(4)7-8-16-9-10-17-18(11-16)21-12-20-17/h9-11,13-15,19H,5-8,12H2,1-4H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine?
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine has a molecular weight of 291.44 g/mol, XLogP of 4.15, 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]-5-methylhexan-2-amine is sourced from PubChem (CID 43104414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).