N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine

C14H23ClN2O — CID 29241360

IUPACN'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCCCOc1ccc(CNCCCNC)cc1Cl
InChIInChI=1S/C14H23ClN2O/c1-3-9-18-14-6-5-12(10-13(14)15)11-17-8-4-7-16-2/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3
InChIKeyMWBDHLRXNMLDEG-UHFFFAOYSA-N
MW270.80 g/mol
LogP2.83
Rot. Bonds9

About N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine

N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine (PubChem CID 29241360) has the molecular formula C14H23ClN2O and a molecular weight of 270.80 g/mol. Its IUPAC name is N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
PubChem CID29241360
Molecular FormulaC14H23ClN2O
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC NameN'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
SMILESCCCOc1ccc(CNCCCNC)cc1Cl
InChIInChI=1S/C14H23ClN2O/c1-3-9-18-14-6-5-12(10-13(14)15)11-17-8-4-7-16-2/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3
InChIKeyMWBDHLRXNMLDEG-UHFFFAOYSA-N
XLogP2.83
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 52.83
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

1-(3-chloro-4-propoxyphenyl)-N-methylmethanamine;hydrochloride
CID 132843394
N-[(3-chloro-4-propoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 29222471
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750
4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
N'-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4722426
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine (CID 29241360) is N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine is CCCOc1ccc(CNCCCNC)cc1Cl.
What is the InChIKey of N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
The InChIKey is MWBDHLRXNMLDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O/c1-3-9-18-14-6-5-12(10-13(14)15)11-17-8-4-7-16-2/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3.
What are the key properties of N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine?
N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine has a molecular weight of 270.80 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 29241360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).