N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine

C18H22ClNO — CID 43282834

IUPACN-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Oc1ccc(CC)cc1
InChIInChI=1S/C18H22ClNO/c1-3-12-20-13-16-17(19)6-5-7-18(16)21-15-10-8-14(4-2)9-11-15/h5-11,20H,3-4,12-13H2,1-2H3
InChIKeyHNPMIFDCYMNBFB-UHFFFAOYSA-N
MW303.83 g/mol
LogP5.19
Rot. Bonds7

About N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine

N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine (PubChem CID 43282834) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine
PubChem CID43282834
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC NameN-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1c(Cl)cccc1Oc1ccc(CC)cc1
InChIInChI=1S/C18H22ClNO/c1-3-12-20-13-16-17(19)6-5-7-18(16)21-15-10-8-14(4-2)9-11-15/h5-11,20H,3-4,12-13H2,1-2H3
InChIKeyHNPMIFDCYMNBFB-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.83
LogP ≤ 55.19
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-[[4-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43282969
N-[[2-chloro-6-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107169925
N-[(2-chloro-6-pyridin-3-yloxyphenyl)methyl]propan-1-amine
CID 43283704
N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[[2-chloro-6-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 114319406
N-[[4-(2-chloro-4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 63551840
N-[(2,6-dichlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 106899463
N-[(2-chloro-6-octoxyphenyl)methyl]propan-1-amine
CID 114319420
N-[[3-(2-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 63944074
N-[(2-chloro-6-phenoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63552374
N-[[6-(4-ethylphenoxy)-2-pyridinyl]methyl]propan-1-amine
CID 62298336
N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283286

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine (CID 43282834) is N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine is CCCNCc1c(Cl)cccc1Oc1ccc(CC)cc1.
What is the InChIKey of N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine?
The InChIKey is HNPMIFDCYMNBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-3-12-20-13-16-17(19)6-5-7-18(16)21-15-10-8-14(4-2)9-11-15/h5-11,20H,3-4,12-13H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine?
N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine has a molecular weight of 303.83 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(4-ethylphenoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 43282834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).