N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine

C14H21BrN2O — CID 113410367

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
SMILESCOc1ccc(Br)c(CNCCCNC2CC2)c1
InChIInChI=1S/C14H21BrN2O/c1-18-13-5-6-14(15)11(9-13)10-16-7-2-8-17-12-3-4-12/h5-6,9,12,16-17H,2-4,7-8,10H2,1H3
InChIKeyOGKLCKPCNSQXGT-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.69
Rot. Bonds8

About N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine

N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine (PubChem CID 113410367) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
PubChem CID113410367
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
SMILESCOc1ccc(Br)c(CNCCCNC2CC2)c1
InChIInChI=1S/C14H21BrN2O/c1-18-13-5-6-14(15)11(9-13)10-16-7-2-8-17-12-3-4-12/h5-6,9,12,16-17H,2-4,7-8,10H2,1H3
InChIKeyOGKLCKPCNSQXGT-UHFFFAOYSA-N
XLogP2.69
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.69
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-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
N'-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 112690313
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
N'-cyclopropyl-N-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 113410343
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 65323609
N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491451
N-[(2-chloro-4-methoxyphenyl)methyl]-N'-cyclopropylethane-1,2-diamine
CID 115206971
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
3-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004445
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
3-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103828009
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine (CID 113410367) is N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine is COc1ccc(Br)c(CNCCCNC2CC2)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
The InChIKey is OGKLCKPCNSQXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-18-13-5-6-14(15)11(9-13)10-16-7-2-8-17-12-3-4-12/h5-6,9,12,16-17H,2-4,7-8,10H2,1H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine?
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine has a molecular weight of 313.24 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine is sourced from PubChem (CID 113410367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).