N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine

C17H22ClNO2 — CID 63497826

IUPACN-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccoc1COc1c(C)cc(Cl)cc1C
InChIInChI=1S/C17H22ClNO2/c1-4-6-19-10-14-5-7-20-16(14)11-21-17-12(2)8-15(18)9-13(17)3/h5,7-9,19H,4,6,10-11H2,1-3H3
InChIKeyOBHJHTQASZJLMQ-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.63
Rot. Bonds7

About N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine

N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine (PubChem CID 63497826) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
PubChem CID63497826
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC NameN-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccoc1COc1c(C)cc(Cl)cc1C
InChIInChI=1S/C17H22ClNO2/c1-4-6-19-10-14-5-7-20-16(14)11-21-17-12(2)8-15(18)9-13(17)3/h5,7-9,19H,4,6,10-11H2,1-3H3
InChIKeyOBHJHTQASZJLMQ-UHFFFAOYSA-N
XLogP4.63
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-2-yl]methanamine
CID 62450029
N-[[2-[(3-chlorophenyl)methoxymethyl]furan-3-yl]methyl]propan-1-amine
CID 65125350
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 63498079
N-[[2-[(3-fluorophenoxy)methyl]furan-3-yl]methyl]propan-1-amine
CID 62460294
N-[[3-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-2-yl]methyl]cyclopropanamine
CID 62449854
N-[[2-(3,3-dimethylbutoxymethyl)furan-3-yl]methyl]propan-1-amine
CID 66226372
N-[[2-[(2-methylsulfanylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine
CID 63647733
2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43477473
N-[[2-(but-3-enoxymethyl)furan-3-yl]methyl]propan-1-amine
CID 62442858
N-[[3-[(4-chlorophenyl)methoxymethyl]furan-2-yl]methyl]propan-1-amine
CID 65125363
N-[[3,5-dichloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 63499013
N-[[3-[(2-fluoro-5-methylphenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 64854897

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine (CID 63497826) is N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine is CCCNCc1ccoc1COc1c(C)cc(Cl)cc1C.
What is the InChIKey of N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine?
The InChIKey is OBHJHTQASZJLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-4-6-19-10-14-5-7-20-16(14)11-21-17-12(2)8-15(18)9-13(17)3/h5,7-9,19H,4,6,10-11H2,1-3H3.
What are the key properties of N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine?
N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine has a molecular weight of 307.82 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 63497826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).