N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine

C18H22ClNO — CID 114855397

IUPACN-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1Oc1cccc(C)c1C
InChIInChI=1S/C18H22ClNO/c1-4-10-20-12-15-11-16(19)8-9-18(15)21-17-7-5-6-13(2)14(17)3/h5-9,11,20H,4,10,12H2,1-3H3
InChIKeyRPRBFUPFFRIOFK-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.25
Rot. Bonds6

About N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 114855397) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID114855397
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1Oc1cccc(C)c1C
InChIInChI=1S/C18H22ClNO/c1-4-10-20-12-15-11-16(19)8-9-18(15)21-17-7-5-6-13(2)14(17)3/h5-9,11,20H,4,10,12H2,1-3H3
InChIKeyRPRBFUPFFRIOFK-UHFFFAOYSA-N
XLogP5.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.25
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-chloro-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 43283414
1-[4-chloro-2-(chloromethyl)phenoxy]-2,3-dimethylbenzene
CID 114846945
N-[[5-chloro-2-(2-iodophenoxy)phenyl]methyl]propan-1-amine
CID 114856352
1-[2-(bromomethyl)-4-chlorophenoxy]-2,3-dimethylbenzene
CID 107086782
N-[[5-chloro-2-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 114855609
N-[[2-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283282
N-[[2-(2,5-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282683
N-[[5-chloro-2-(4-chloro-2-methylphenoxy)phenyl]methyl]ethanamine
CID 114855893
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[[2-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 116689588
1-[5-chloro-2-(chloromethyl)phenoxy]-2,3-dimethylbenzene
CID 114846944
N-[[2-(2,6-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282629

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine (CID 114855397) is N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1Oc1cccc(C)c1C.
What is the InChIKey of N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is RPRBFUPFFRIOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-4-10-20-12-15-11-16(19)8-9-18(15)21-17-7-5-6-13(2)14(17)3/h5-9,11,20H,4,10,12H2,1-3H3.
What are the key properties of N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(2,3-dimethylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114855397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).