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

C13H19ClN2O — CID 113405316

IUPACN-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine
SMILESCOc1cc(Cl)ccc1CNCCNC1CC1
InChIInChI=1S/C13H19ClN2O/c1-17-13-8-11(14)3-2-10(13)9-15-6-7-16-12-4-5-12/h2-3,8,12,15-16H,4-7,9H2,1H3
InChIKeyXHYYSYDEKPXVHU-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.19
Rot. Bonds7

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

N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine (PubChem CID 113405316) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine
PubChem CID113405316
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC NameN-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine
SMILESCOc1cc(Cl)ccc1CNCCNC1CC1
InChIInChI=1S/C13H19ClN2O/c1-17-13-8-11(14)3-2-10(13)9-15-6-7-16-12-4-5-12/h2-3,8,12,15-16H,4-7,9H2,1H3
InChIKeyXHYYSYDEKPXVHU-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]-N'-cyclopropylethane-1,2-diamine
CID 115206971
N'-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 112690313
4-chloro-N-[2-(cyclopropylamino)ethyl]-2-methoxybenzenesulfonamide
CID 62665519
N-[[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 114855307
2-(4-chloro-2-methoxyphenyl)-N-(4-methylcyclohexyl)acetamide
CID 69039877
N-[(4-chloro-2,5-difluorophenyl)methyl]-N'-cyclopropylethane-1,2-diamine
CID 113405315
N-[[5-(4-chlorophenyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 61025295
1-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208022
N-[2-(2,4-dimethoxyphenyl)ethyl]cyclopropanamine
CID 62801628
N'-cyclopropyl-N-[(2-methoxy-3,5-dimethylphenyl)methyl]ethane-1,2-diamine
CID 115206963
N'-cyclopropyl-N-[(2-methoxy-4,6-dimethylphenyl)methyl]ethane-1,2-diamine
CID 115206979
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]cyclopropanamine
CID 114857170

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
The IUPAC name of N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine (CID 113405316) is N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine.
What is the SMILES notation for N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
The canonical SMILES for N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine is COc1cc(Cl)ccc1CNCCNC1CC1.
What is the InChIKey of N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
The InChIKey is XHYYSYDEKPXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-17-13-8-11(14)3-2-10(13)9-15-6-7-16-12-4-5-12/h2-3,8,12,15-16H,4-7,9H2,1H3.
What are the key properties of N-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine?
N-[(4-chloro-2-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-[(4-chloro-2-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 113405316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).