N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine

C15H16ClNO — CID 4724317

IUPACN-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C15H16ClNO/c1-3-9-17-10-12-7-8-15(18-12)13-5-4-6-14(16)11(13)2/h3-8,17H,1,9-10H2,2H3
InChIKeyYBQGBRNOZCYMDO-UHFFFAOYSA-N
MW261.75 g/mol
LogP4.18
Rot. Bonds5

About N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine

N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine (PubChem CID 4724317) has the molecular formula C15H16ClNO and a molecular weight of 261.75 g/mol. Its IUPAC name is N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine
PubChem CID4724317
Molecular FormulaC15H16ClNO
Molecular Weight261.75 g/mol
Exact Mass261.09
IUPAC NameN-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C15H16ClNO/c1-3-9-17-10-12-7-8-15(18-12)13-5-4-6-14(16)11(13)2/h3-8,17H,1,9-10H2,2H3
InChIKeyYBQGBRNOZCYMDO-UHFFFAOYSA-N
XLogP4.18
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine (CID 4724317) is N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine is C=CCNCc1ccc(-c2cccc(Cl)c2C)o1.
What is the InChIKey of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine?
The InChIKey is YBQGBRNOZCYMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO/c1-3-9-17-10-12-7-8-15(18-12)13-5-4-6-14(16)11(13)2/h3-8,17H,1,9-10H2,2H3.
What are the key properties of N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine?
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine has a molecular weight of 261.75 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 4724317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).