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

C17H25NO2 — CID 115714684

IUPACN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NC(C)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H25NO2/c1-12-3-7-15(9-12)18-13(2)4-5-14-6-8-16-17(10-14)20-11-19-16/h6,8,10,12-13,15,18H,3-5,7,9,11H2,1-2H3
InChIKeyCOFJTMLCQFOYMA-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.51
Rot. Bonds5

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

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine (PubChem CID 115714684) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine
PubChem CID115714684
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NC(C)CCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H25NO2/c1-12-3-7-15(9-12)18-13(2)4-5-14-6-8-16-17(10-14)20-11-19-16/h6,8,10,12-13,15,18H,3-5,7,9,11H2,1-2H3
InChIKeyCOFJTMLCQFOYMA-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
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
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylcyclopentan-1-amine
CID 64501434
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]cyclobutanamine
CID 170759950
4-(1,3-benzodioxol-5-yl)-N-[3-(cyclopropylmethoxy)propyl]butan-2-amine
CID 119164824
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
CID 115721747
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
CID 115890316
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
CID 43194906

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine (CID 115714684) is N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine is CC1CCC(NC(C)CCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine?
The InChIKey is COFJTMLCQFOYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-3-7-15(9-12)18-13(2)4-5-14-6-8-16-17(10-14)20-11-19-16/h6,8,10,12-13,15,18H,3-5,7,9,11H2,1-2H3.
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine?
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.51, 5 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]-3-methylcyclopentan-1-amine is sourced from PubChem (CID 115714684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).