N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine

C16H21ClN2O — CID 4724375

IUPACN'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C16H21ClN2O/c1-12-14(5-3-6-15(12)17)16-8-7-13(20-16)11-19-10-4-9-18-2/h3,5-8,18-19H,4,9-11H2,1-2H3
InChIKeyJAVNUUDMABRLEC-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.61
Rot. Bonds7

About N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine

N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine (PubChem CID 4724375) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
PubChem CID4724375
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC NameN'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ccc(-c2cccc(Cl)c2C)o1
InChIInChI=1S/C16H21ClN2O/c1-12-14(5-3-6-15(12)17)16-8-7-13(20-16)11-19-10-4-9-18-2/h3,5-8,18-19H,4,9-11H2,1-2H3
InChIKeyJAVNUUDMABRLEC-UHFFFAOYSA-N
XLogP3.61
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]propylamino]ethanol
CID 17214305
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]propan-1-amine
CID 4725309
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-1-(2-chlorophenyl)methanamine
CID 4724269
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210608
N-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209848
N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17333119
(1S)-2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]-1-phenylethanol
CID 8636993
N'-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine
CID 17056478
3-butoxy-N-[[5-(2-chlorophenyl)furan-2-yl]methyl]propan-1-amine
CID 17207893
2-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylamino]butan-1-ol
CID 4724276
1-[5-(3-chloro-2-methylphenyl)furan-2-yl]-N-methylpropan-2-amine
CID 63085456
1-[5-(2-chlorophenyl)furan-2-yl]-N-methylmethanamine;hydrochloride
CID 6473590

Frequently Asked Questions

What is the IUPAC name of N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine (CID 4724375) is N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine is CNCCCNCc1ccc(-c2cccc(Cl)c2C)o1.
What is the InChIKey of N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine?
The InChIKey is JAVNUUDMABRLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-12-14(5-3-6-15(12)17)16-8-7-13(20-16)11-19-10-4-9-18-2/h3,5-8,18-19H,4,9-11H2,1-2H3.
What are the key properties of N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine?
N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine has a molecular weight of 292.81 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 4724375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).