N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine

C14H23ClN2 — CID 113410258

IUPACN'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNCc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H23ClN2/c1-3-7-16-8-4-9-17-11-13-5-6-14(15)12(2)10-13/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3
InChIKeyXZLIGCRNXQYSTA-UHFFFAOYSA-N
MW254.80 g/mol
LogP3.13
Rot. Bonds8

About N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine

N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine (PubChem CID 113410258) has the molecular formula C14H23ClN2 and a molecular weight of 254.80 g/mol. Its IUPAC name is N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine
PubChem CID113410258
Molecular FormulaC14H23ClN2
Molecular Weight254.80 g/mol
Exact Mass254.15
IUPAC NameN'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine
SMILESCCCNCCCNCc1ccc(Cl)c(C)c1
InChIInChI=1S/C14H23ClN2/c1-3-7-16-8-4-9-17-11-13-5-6-14(15)12(2)10-13/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3
InChIKeyXZLIGCRNXQYSTA-UHFFFAOYSA-N
XLogP3.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-3-fluoropropan-1-amine
CID 103991396
N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
CID 103990923
N'-[(3,4-dichlorophenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215667
N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
CID 103991082
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
2-[3-[(3,4-dichlorophenyl)methylamino]propylamino]ethanol
CID 17214269
N-[(4-chloro-3-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 113362652
2-chloro-N-[(4-chloro-3-methylphenyl)methyl]prop-2-en-1-amine
CID 103991295
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
CID 106816670

Frequently Asked Questions

What is the IUPAC name of N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine?
The IUPAC name of N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine (CID 113410258) is N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine is CCCNCCCNCc1ccc(Cl)c(C)c1.
What is the InChIKey of N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine?
The InChIKey is XZLIGCRNXQYSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2/c1-3-7-16-8-4-9-17-11-13-5-6-14(15)12(2)10-13/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3.
What are the key properties of N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine?
N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine has a molecular weight of 254.80 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine is sourced from PubChem (CID 113410258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).