N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine

C13H19ClN2O — CID 115206971

IUPACN-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine
SMILESCOc1ccc(CNCCNC2CC2)c(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-17-12-5-2-10(13(14)8-12)9-15-6-7-16-11-3-4-11/h2,5,8,11,15-16H,3-4,6-7,9H2,1H3
InChIKeyRUSSMKSZGLHHTQ-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.19
Rot. Bonds7

About N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine

N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine (PubChem CID 115206971) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine
PubChem CID115206971
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC NameN-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine
SMILESCOc1ccc(CNCCNC2CC2)c(Cl)c1
InChIInChI=1S/C13H19ClN2O/c1-17-12-5-2-10(13(14)8-12)9-15-6-7-16-11-3-4-11/h2,5,8,11,15-16H,3-4,6-7,9H2,1H3
InChIKeyRUSSMKSZGLHHTQ-UHFFFAOYSA-N
XLogP2.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.19
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-chloro-4-methoxyphenyl)methyl]cyclopentanamine
CID 82292670
N'-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 112690313
N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine
CID 113405316
2-[(2-chloro-4-methoxyphenyl)methylamino]ethanol
CID 96658307
3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol
CID 115224893
2-(2-chloro-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110769934
3-[(2-chloro-4-methoxyphenyl)methylamino]propan-1-ol
CID 115216842
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
N-[2-(2,4-dimethoxyphenyl)ethyl]cyclopropanamine
CID 62801628
N-[(2-chloro-4-methoxyphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257878
N'-cyclohexyl-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54810069
N-[(2-chloro-4-methoxyphenyl)methyl]-1-piperidin-3-ylmethanamine
CID 115209649

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
The IUPAC name of N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine (CID 115206971) is N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine.
What is the SMILES notation for N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
The canonical SMILES for N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine is COc1ccc(CNCCNC2CC2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
The InChIKey is RUSSMKSZGLHHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-17-12-5-2-10(13(14)8-12)9-15-6-7-16-11-3-4-11/h2,5,8,11,15-16H,3-4,6-7,9H2,1H3.
What are the key properties of N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine has a molecular weight of 254.76 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 115206971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).