N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine

C17H26ClNO2 — CID 65308470

IUPACN-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine
SMILESCOc1cc(Cl)c(CCC(C)(C)CNC2CC2)cc1OC
InChIInChI=1S/C17H26ClNO2/c1-17(2,11-19-13-5-6-13)8-7-12-9-15(20-3)16(21-4)10-14(12)18/h9-10,13,19H,5-8,11H2,1-4H3
InChIKeyXXBSXLVMKAPDEF-UHFFFAOYSA-N
MW311.85 g/mol
LogP4.07
Rot. Bonds8

About N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine

N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine (PubChem CID 65308470) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine
PubChem CID65308470
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC NameN-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine
SMILESCOc1cc(Cl)c(CCC(C)(C)CNC2CC2)cc1OC
InChIInChI=1S/C17H26ClNO2/c1-17(2,11-19-13-5-6-13)8-7-12-9-15(20-3)16(21-4)10-14(12)18/h9-10,13,19H,5-8,11H2,1-4H3
InChIKeyXXBSXLVMKAPDEF-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine
CID 65308359
N-[4-(2,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine
CID 65308482
N-[4-(2,5-dimethylphenyl)-2,2-dimethylbutyl]cyclopropanamine
CID 65308480
N-[[2-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl]cyclopropanamine
CID 59494193
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]cyclooctanamine
CID 66532495
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopropanamine
CID 66529595
4-[(2,5-dichloro-4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 109379737
2-(4-chloro-3-methoxyphenyl)-1-(cyclopropylamino)propan-2-ol
CID 79697533
N-[(2-butyl-4,5-dimethoxyphenyl)methyl]cyclopropanamine
CID 106659132
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]cyclopropanamine
CID 62595328
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
CID 66530918
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)-2-methylpropan-2-amine
CID 117456463

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine?
The IUPAC name of N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine (CID 65308470) is N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine.
What is the SMILES notation for N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine?
The canonical SMILES for N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine is COc1cc(Cl)c(CCC(C)(C)CNC2CC2)cc1OC.
What is the InChIKey of N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine?
The InChIKey is XXBSXLVMKAPDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-17(2,11-19-13-5-6-13)8-7-12-9-15(20-3)16(21-4)10-14(12)18/h9-10,13,19H,5-8,11H2,1-4H3.
What are the key properties of N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine?
N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine has a molecular weight of 311.85 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4,5-dimethoxyphenyl)-2,2-dimethylbutyl]cyclopropanamine is sourced from PubChem (CID 65308470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).