N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine

C12H19ClN2O — CID 115197303

IUPACN'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
SMILESCOc1ccc(CCNCCCN)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-16-12-4-3-10(9-11(12)13)5-8-15-7-2-6-14/h3-4,9,15H,2,5-8,14H2,1H3
InChIKeyHWMMCMQFJUMAMM-UHFFFAOYSA-N
MW242.75 g/mol
LogP1.83
Rot. Bonds7

About N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine

N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine (PubChem CID 115197303) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
PubChem CID115197303
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC NameN'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
SMILESCOc1ccc(CCNCCCN)cc1Cl
InChIInChI=1S/C12H19ClN2O/c1-16-12-4-3-10(9-11(12)13)5-8-15-7-2-6-14/h3-4,9,15H,2,5-8,14H2,1H3
InChIKeyHWMMCMQFJUMAMM-UHFFFAOYSA-N
XLogP1.83
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 51.83
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

N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexane-1,6-diamine;hydrochloride
CID 44522461
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115132118
N-[3-(4-chlorophenyl)propyl]-N'-[2-(3,4-dimethoxyphenyl)ethyl]pentane-1,5-diamine
CID 44522466
N'-[2-(3-chloro-4-fluorophenyl)ethyl]butane-1,4-diamine
CID 115201435
N'-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195388
2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine
CID 94769585
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropane-1,3-diamine
CID 19926627
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
3-[2-(3-fluoro-4-methoxyphenyl)ethylamino]propane-1-thiol
CID 115225090

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine (CID 115197303) is N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine is COc1ccc(CCNCCCN)cc1Cl.
What is the InChIKey of N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine?
The InChIKey is HWMMCMQFJUMAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-16-12-4-3-10(9-11(12)13)5-8-15-7-2-6-14/h3-4,9,15H,2,5-8,14H2,1H3.
What are the key properties of N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine?
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine has a molecular weight of 242.75 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 115197303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).