3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline

C14H20ClNO — CID 43727180

IUPAC3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NC(C)C2CC2)cc1Cl
InChIInChI=1S/C14H20ClNO/c1-9(2)17-14-7-6-12(8-13(14)15)16-10(3)11-4-5-11/h6-11,16H,4-5H2,1-3H3
InChIKeyITCNDSONJUUBBF-UHFFFAOYSA-N
MW253.77 g/mol
LogP4.34
Rot. Bonds5

About 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline

3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline (PubChem CID 43727180) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline
PubChem CID43727180
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NC(C)C2CC2)cc1Cl
InChIInChI=1S/C14H20ClNO/c1-9(2)17-14-7-6-12(8-13(14)15)16-10(3)11-4-5-11/h6-11,16H,4-5H2,1-3H3
InChIKeyITCNDSONJUUBBF-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(dicyclopropylmethyl)-4-propan-2-yloxyaniline
CID 43727182
3,4-dichloro-N-(1-cyclopropylethyl)aniline
CID 43110972
N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine
CID 43727113
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791
N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline
CID 93292866
N-[2-chloro-4-(1-cyclopropylethylamino)phenyl]acetamide
CID 43690232
N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43727165
N-(1-cyclopropylethyl)-6-propan-2-yloxypyridin-3-amine
CID 115922171
3-chloro-4-propan-2-yloxy-N-(1-thiophen-2-ylethyl)aniline
CID 43727172
3-chloro-N-[1-(2-fluorophenyl)ethyl]-4-propan-2-yloxyaniline
CID 43727176
3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline
CID 115917798
N-(3-chloro-4-propan-2-yloxyphenyl)propane-2-sulfonamide
CID 63000379

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline (CID 43727180) is 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NC(C)C2CC2)cc1Cl.
What is the InChIKey of 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline?
The InChIKey is ITCNDSONJUUBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-9(2)17-14-7-6-12(8-13(14)15)16-10(3)11-4-5-11/h6-11,16H,4-5H2,1-3H3.
What are the key properties of 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline?
3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline has a molecular weight of 253.77 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline is sourced from PubChem (CID 43727180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).