N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine

C19H31NO — CID 105351062

IUPACN-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine
SMILESCC(CNC1CC1)c1ccc(COCCC(C)(C)C)cc1
InChIInChI=1S/C19H31NO/c1-15(13-20-18-9-10-18)17-7-5-16(6-8-17)14-21-12-11-19(2,3)4/h5-8,15,18,20H,9-14H2,1-4H3
InChIKeyJDKSTOBBWJKANW-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.49
Rot. Bonds8

About N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine

N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine (PubChem CID 105351062) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine
PubChem CID105351062
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC NameN-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine
SMILESCC(CNC1CC1)c1ccc(COCCC(C)(C)C)cc1
InChIInChI=1S/C19H31NO/c1-15(13-20-18-9-10-18)17-7-5-16(6-8-17)14-21-12-11-19(2,3)4/h5-8,15,18,20H,9-14H2,1-4H3
InChIKeyJDKSTOBBWJKANW-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(2-cyclopropylethoxymethyl)phenyl]propyl]cyclopropanamine
CID 106205781
N-[2-[4-(propoxymethyl)phenyl]propyl]cyclopropanamine
CID 105349962
N-[2-[4-(2-methylpentoxymethyl)phenyl]propyl]cyclopropanamine
CID 103285688
N-[2-[4-(cyclohexyloxymethyl)phenyl]propyl]cyclopropanamine
CID 105348984
N-[2-[4-(pentan-2-yloxymethyl)phenyl]propyl]cyclopropanamine
CID 102987150
N-[2-(3,3-dimethylbutoxy)-2-(4-fluorophenyl)ethyl]cyclopropanamine
CID 66227133
N-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]propyl]cyclopropanamine
CID 105347393
N-(2-phenylpropyl)cyclopropanamine;hydrochloride
CID 17158330
N-[2-[4-[[butan-2-yl(methyl)amino]methyl]phenyl]propyl]cyclopropanamine
CID 105346741
1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376
N-[[4-(2-propan-2-yloxyethoxymethyl)phenyl]methyl]cyclopropanamine
CID 55077554
N-[2-[4-[[methyl(3-methylbutyl)amino]methyl]phenyl]propyl]cyclopropanamine
CID 105347466

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine?
The IUPAC name of N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine (CID 105351062) is N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine.
What is the SMILES notation for N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine?
The canonical SMILES for N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine is CC(CNC1CC1)c1ccc(COCCC(C)(C)C)cc1.
What is the InChIKey of N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine?
The InChIKey is JDKSTOBBWJKANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-15(13-20-18-9-10-18)17-7-5-16(6-8-17)14-21-12-11-19(2,3)4/h5-8,15,18,20H,9-14H2,1-4H3.
What are the key properties of N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine?
N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine has a molecular weight of 289.46 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,3-dimethylbutoxymethyl)phenyl]propyl]cyclopropanamine is sourced from PubChem (CID 105351062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).