N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine

C17H19Cl2NO — CID 63498262

IUPACN-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine
SMILESCCCNCC(Oc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H19Cl2NO/c1-2-10-20-12-17(13-6-4-3-5-7-13)21-14-8-9-15(18)16(19)11-14/h3-9,11,17,20H,2,10,12H2,1H3
InChIKeyXOADRFAVAKQKMW-UHFFFAOYSA-N
MW324.25 g/mol
LogP5.11
Rot. Bonds7

About N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine

N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine (PubChem CID 63498262) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine
PubChem CID63498262
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC NameN-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine
SMILESCCCNCC(Oc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H19Cl2NO/c1-2-10-20-12-17(13-6-4-3-5-7-13)21-14-8-9-15(18)16(19)11-14/h3-9,11,17,20H,2,10,12H2,1H3
InChIKeyXOADRFAVAKQKMW-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.25
LogP ≤ 55.11
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-phenoxy-2-phenylethyl)propan-1-amine
CID 62452576
2-(4-chloro-3-ethylphenoxy)-N-ethyl-2-phenylethanamine
CID 63497723
2-(4-chloro-3-fluorophenoxy)-N-methyl-2-phenylethanamine
CID 82726931
N-[2-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-phenylethyl]propan-1-amine
CID 81341788
N-(2-phenyl-2-propan-2-yloxyethyl)propan-1-amine
CID 62108020
N-[2-(4-chloro-3-methylphenoxy)-2-phenylethyl]propan-2-amine
CID 63490256
2-chloro-4-(1-phenylpropoxy)aniline
CID 89382790
N-[2-(2-methylsulfanylphenoxy)-2-phenylethyl]propan-1-amine
CID 63647905
2-(4-chloro-3-ethylphenoxy)-N-propylpropan-1-amine
CID 62485185
N-[2-(2-fluoro-3-methylphenoxy)-2-phenylethyl]propan-1-amine
CID 107661150
2-(3-chlorophenoxy)-N-propylpropan-1-amine
CID 62227786
2-(2,4-dichlorophenoxy)-N-ethyl-2-phenylethanamine
CID 62460096

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine?
The IUPAC name of N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine (CID 63498262) is N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine?
The canonical SMILES for N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine is CCCNCC(Oc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine?
The InChIKey is XOADRFAVAKQKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-2-10-20-12-17(13-6-4-3-5-7-13)21-14-8-9-15(18)16(19)11-14/h3-9,11,17,20H,2,10,12H2,1H3.
What are the key properties of N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine?
N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine has a molecular weight of 324.25 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenoxy)-2-phenylethyl]propan-1-amine is sourced from PubChem (CID 63498262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).