N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine

C16H20ClNO — CID 106889016

IUPACN-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cc(C)c(C)cc2Cl)o1
InChIInChI=1S/C16H20ClNO/c1-4-7-18-10-13-5-6-16(19-13)14-8-11(2)12(3)9-15(14)17/h5-6,8-9,18H,4,7,10H2,1-3H3
InChIKeyOULYLQMOVFCRMD-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.72
Rot. Bonds5

About N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine

N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 106889016) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
PubChem CID106889016
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC NameN-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cc(C)c(C)cc2Cl)o1
InChIInChI=1S/C16H20ClNO/c1-4-7-18-10-13-5-6-16(19-13)14-8-11(2)12(3)9-15(14)17/h5-6,8-9,18H,4,7,10H2,1-3H3
InChIKeyOULYLQMOVFCRMD-UHFFFAOYSA-N
XLogP4.72
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.72
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-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 4723557
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 4725309
N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-2-amine
CID 106889009
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methyl]propan-1-amine;hydrochloride
CID 17332122
N-[[5-(5-bromo-4-fluoro-2-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 107593421
N-[[5-(2,5-dichloro-4-methoxyphenyl)furan-2-yl]methyl]ethanamine
CID 106889030
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]octan-1-amine;hydrochloride
CID 17332919
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]butan-1-amine;hydrochloride
CID 17056161
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]hexan-1-amine
CID 17056191
N-[[5-(3-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 43624804
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]heptan-1-amine;hydrochloride
CID 17057126
N-[[5-(4-chloro-2-methylphenyl)furan-2-yl]methyl]ethanamine
CID 43624933

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine (CID 106889016) is N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine is CCCNCc1ccc(-c2cc(C)c(C)cc2Cl)o1.
What is the InChIKey of N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is OULYLQMOVFCRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-4-7-18-10-13-5-6-16(19-13)14-8-11(2)12(3)9-15(14)17/h5-6,8-9,18H,4,7,10H2,1-3H3.
What are the key properties of N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine?
N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 277.80 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 106889016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).