N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline

C13H18INO — CID 70325685

IUPACN-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline
SMILESCc1ccc(NC2CC2)cc1OCCCI
InChIInChI=1S/C13H18INO/c1-10-3-4-12(15-11-5-6-11)9-13(10)16-8-2-7-14/h3-4,9,11,15H,2,5-8H2,1H3
InChIKeyGYBNOQHTPUDDES-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.77
Rot. Bonds6

About N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline

N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline (PubChem CID 70325685) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline.

Molecular Properties

Compound NameN-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline
PubChem CID70325685
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC NameN-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline
SMILESCc1ccc(NC2CC2)cc1OCCCI
InChIInChI=1S/C13H18INO/c1-10-3-4-12(15-11-5-6-11)9-13(10)16-8-2-7-14/h3-4,9,11,15H,2,5-8H2,1H3
InChIKeyGYBNOQHTPUDDES-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxy-4-methylphenyl)oxolan-3-amine
CID 115744217
N-[4-(2,5-dimethylphenoxy)butyl]cyclopropanamine
CID 62454096
N-cyclobutyl-4-ethoxy-3-methylaniline
CID 115884846
N-cyclopentyl-4-iodo-3-methylaniline
CID 166607280
4-N-(3-iodo-4-methylphenyl)cyclohexane-1,4-diamine
CID 79731241
4-[3-(difluoromethoxy)-4-methylanilino]cyclohexane-1-carboxylic acid
CID 122029563
N-cyclopropyl-4-fluoro-3-methylaniline
CID 83694970
N-[2-(2,4,5-trimethylphenoxy)ethyl]cyclopropanamine
CID 45097626
N-(3-chloro-4-methylphenyl)cyclododecanamine
CID 63418759
4-N-cyclopentyl-2-methylbenzene-1,4-diamine
CID 43436194
3-bromo-N-(4-ethylcyclohexyl)-4-methylaniline
CID 63462471
N-cyclopentyl-3-ethoxy-4-methoxyaniline
CID 43729865

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline?
The IUPAC name of N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline (CID 70325685) is N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline.
What is the SMILES notation for N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline?
The canonical SMILES for N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline is Cc1ccc(NC2CC2)cc1OCCCI.
What is the InChIKey of N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline?
The InChIKey is GYBNOQHTPUDDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-10-3-4-12(15-11-5-6-11)9-13(10)16-8-2-7-14/h3-4,9,11,15H,2,5-8H2,1H3.
What are the key properties of N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline?
N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline has a molecular weight of 331.20 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(3-iodopropoxy)-4-methylaniline is sourced from PubChem (CID 70325685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).