N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine

C17H25N — CID 114229729

IUPACN-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine
SMILESCc1ccc(C2C(CNC3CC3)C2(C)C)cc1C
InChIInChI=1S/C17H25N/c1-11-5-6-13(9-12(11)2)16-15(17(16,3)4)10-18-14-7-8-14/h5-6,9,14-16,18H,7-8,10H2,1-4H3
InChIKeyPYXMGKVVVUFNCY-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.80
Rot. Bonds4

About N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine

N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine (PubChem CID 114229729) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine
PubChem CID114229729
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC NameN-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine
SMILESCc1ccc(C2C(CNC3CC3)C2(C)C)cc1C
InChIInChI=1S/C17H25N/c1-11-5-6-13(9-12(11)2)16-15(17(16,3)4)10-18-14-7-8-14/h5-6,9,14-16,18H,7-8,10H2,1-4H3
InChIKeyPYXMGKVVVUFNCY-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine (CID 114229729) is N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine is Cc1ccc(C2C(CNC3CC3)C2(C)C)cc1C.
What is the InChIKey of N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine?
The InChIKey is PYXMGKVVVUFNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-11-5-6-13(9-12(11)2)16-15(17(16,3)4)10-18-14-7-8-14/h5-6,9,14-16,18H,7-8,10H2,1-4H3.
What are the key properties of N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine?
N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine has a molecular weight of 243.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dimethylphenyl)-2,2-dimethylcyclopropyl]methyl]cyclopropanamine is sourced from PubChem (CID 114229729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).