3-chloro-N-(1-phenylethyl)-4-propoxyaniline

C17H20ClNO — CID 63451288

IUPAC3-chloro-N-(1-phenylethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)c2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO/c1-3-11-20-17-10-9-15(12-16(17)18)19-13(2)14-7-5-4-6-8-14/h4-10,12-13,19H,3,11H2,1-2H3
InChIKeyYUKRKSZPHNCTKD-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.30
Rot. Bonds6

About 3-chloro-N-(1-phenylethyl)-4-propoxyaniline

3-chloro-N-(1-phenylethyl)-4-propoxyaniline (PubChem CID 63451288) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-chloro-N-(1-phenylethyl)-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-(1-phenylethyl)-4-propoxyaniline
PubChem CID63451288
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-chloro-N-(1-phenylethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)c2ccccc2)cc1Cl
InChIInChI=1S/C17H20ClNO/c1-3-11-20-17-10-9-15(12-16(17)18)19-13(2)14-7-5-4-6-8-14/h4-10,12-13,19H,3,11H2,1-2H3
InChIKeyYUKRKSZPHNCTKD-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.30
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

N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline
CID 63451284
3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43101196
3-chloro-4-ethoxy-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 60943275
3,4-dichloro-N-(1-phenylethyl)aniline
CID 43082168
3-chloro-N-hex-5-en-2-yl-4-propoxyaniline
CID 113437888
4-chloro-3-methoxy-N-(1-phenylethyl)aniline
CID 107266476
3-chloro-4-ethoxy-N-(2-methoxy-1-phenylethyl)aniline
CID 103464030
N-(3-chloro-4-propoxyphenyl)benzamide
CID 47311781
3-chloro-4-ethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 54863996
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
CID 60943016
N-[1-(4-chlorophenyl)ethyl]-3-propoxyaniline
CID 43693690
4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496736

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-phenylethyl)-4-propoxyaniline?
The IUPAC name of 3-chloro-N-(1-phenylethyl)-4-propoxyaniline (CID 63451288) is 3-chloro-N-(1-phenylethyl)-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-(1-phenylethyl)-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-(1-phenylethyl)-4-propoxyaniline is CCCOc1ccc(NC(C)c2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-N-(1-phenylethyl)-4-propoxyaniline?
The InChIKey is YUKRKSZPHNCTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-11-20-17-10-9-15(12-16(17)18)19-13(2)14-7-5-4-6-8-14/h4-10,12-13,19H,3,11H2,1-2H3.
What are the key properties of 3-chloro-N-(1-phenylethyl)-4-propoxyaniline?
3-chloro-N-(1-phenylethyl)-4-propoxyaniline has a molecular weight of 289.81 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-phenylethyl)-4-propoxyaniline is sourced from PubChem (CID 63451288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).