N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine

C29H32F3NO2 — CID 144777808

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)cccc1C(CCN(C)Cc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C29H32F3NO2/c1-19(2)24(14-15-33(4)17-21-8-13-27-28(16-21)35-18-34-27)26-7-5-6-25(20(26)3)22-9-11-23(12-10-22)29(30,31)32/h5-13,16,19,24H,14-15,17-18H2,1-4H3
InChIKeyBLMMAMWFKIHXLV-UHFFFAOYSA-N
MW483.57 g/mol
LogP7.67
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine (PubChem CID 144777808) has the molecular formula C29H32F3NO2 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine
PubChem CID144777808
Molecular FormulaC29H32F3NO2
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)cccc1C(CCN(C)Cc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C29H32F3NO2/c1-19(2)24(14-15-33(4)17-21-8-13-27-28(16-21)35-18-34-27)26-7-5-6-25(20(26)3)22-9-11-23(12-10-22)29(30,31)32/h5-13,16,19,24H,14-15,17-18H2,1-4H3
InChIKeyBLMMAMWFKIHXLV-UHFFFAOYSA-N
XLogP7.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine (CID 144777808) is N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine is Cc1c(-c2ccc(C(F)(F)F)cc2)cccc1C(CCN(C)Cc1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine?
The InChIKey is BLMMAMWFKIHXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO2/c1-19(2)24(14-15-33(4)17-21-8-13-27-28(16-21)35-18-34-27)26-7-5-6-25(20(26)3)22-9-11-23(12-10-22)29(30,31)32/h5-13,16,19,24H,14-15,17-18H2,1-4H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine has a molecular weight of 483.57 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine is sourced from PubChem (CID 144777808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).