N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine

C17H22ClNO2 — CID 63495955

IUPACN-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc(COc2ccc(C)cc2Cl)cc1C
InChIInChI=1S/C17H22ClNO2/c1-4-7-19-10-17-13(3)9-14(21-17)11-20-16-6-5-12(2)8-15(16)18/h5-6,8-9,19H,4,7,10-11H2,1-3H3
InChIKeyMBRQKUPZUJLUHC-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.63
Rot. Bonds7

About N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine

N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine (PubChem CID 63495955) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
PubChem CID63495955
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC NameN-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc(COc2ccc(C)cc2Cl)cc1C
InChIInChI=1S/C17H22ClNO2/c1-4-7-19-10-17-13(3)9-14(21-17)11-20-16-6-5-12(2)8-15(16)18/h5-6,8-9,19H,4,7,10-11H2,1-3H3
InChIKeyMBRQKUPZUJLUHC-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

N-[[5-[(2,5-dimethylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
CID 62453045
N-[[5-[(2,4-dimethylphenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 62454511
1-[5-[(2-chloro-4-fluorophenoxy)methyl]-3-methylfuran-2-yl]-N-methylmethanamine
CID 62450823
N-[[3-methyl-5-(propoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 62451338
N-[[5-[(2-chlorophenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 62452838
[5-[(2-chloro-5-methylphenoxy)methyl]-3-methylfuran-2-yl]methanamine
CID 62484281
N-[[5-[(2,5-dimethylphenoxy)methyl]-3-methylfuran-2-yl]methyl]cyclopropanamine
CID 62453224
N-[[5-[(2,4-dichlorophenoxy)methyl]-3-methylfuran-2-yl]methyl]cyclopropanamine
CID 62460285
N-[[5-[(2,4,5-trichlorophenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 63491815
N-[[5-[(2,5-dichlorophenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 63496240
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267
N-[[5-[(4-chlorophenoxy)methyl]-3-methylfuran-2-yl]methyl]ethanamine
CID 62453750

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine (CID 63495955) is N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine is CCCNCc1oc(COc2ccc(C)cc2Cl)cc1C.
What is the InChIKey of N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
The InChIKey is MBRQKUPZUJLUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-4-7-19-10-17-13(3)9-14(21-17)11-20-16-6-5-12(2)8-15(16)18/h5-6,8-9,19H,4,7,10-11H2,1-3H3.
What are the key properties of N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
N-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-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-[[5-[(2-chloro-4-methylphenoxy)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 63495955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).