N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

C18H25NO2 — CID 43222587

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H25NO2/c1-17(2)13-6-7-18(17,3)16(9-13)19-10-12-4-5-14-15(8-12)21-11-20-14/h4-5,8,13,16,19H,6-7,9-11H2,1-3H3
InChIKeyPOBYJOBEFSNACE-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.72
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 43222587) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID43222587
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C2CCC1(C)C(NCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H25NO2/c1-17(2)13-6-7-18(17,3)16(9-13)19-10-12-4-5-14-15(8-12)21-11-20-14/h4-5,8,13,16,19H,6-7,9-11H2,1-3H3
InChIKeyPOBYJOBEFSNACE-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79828685
4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzoic acid
CID 65347721
(1S,2R,4R)-1,7,7-trimethyl-N-[(5-methylthiophen-2-yl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 99846801
N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 81320852
N-methyl-4-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]benzamide
CID 78849595
1,7,7-trimethyl-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 43222733
N-[(2-bromo-5-chlorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 66161061
4-methyl-2-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]phenol
CID 63427518
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043726
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 23375799

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine (CID 43222587) is N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C2CCC1(C)C(NCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is POBYJOBEFSNACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-17(2)13-6-7-18(17,3)16(9-13)19-10-12-4-5-14-15(8-12)21-11-20-14/h4-5,8,13,16,19H,6-7,9-11H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 287.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 43222587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).