N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine

C14H23BrN2O — CID 65324170

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1ccc(Br)c(CNCCCCN(C)C)c1
InChIInChI=1S/C14H23BrN2O/c1-17(2)9-5-4-8-16-11-12-10-13(18-3)6-7-14(12)15/h6-7,10,16H,4-5,8-9,11H2,1-3H3
InChIKeyDWWKYCYKFZJBSQ-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.89
Rot. Bonds8

About N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine

N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine (PubChem CID 65324170) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
PubChem CID65324170
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1ccc(Br)c(CNCCCCN(C)C)c1
InChIInChI=1S/C14H23BrN2O/c1-17(2)9-5-4-8-16-11-12-10-13(18-3)6-7-14(12)15/h6-7,10,16H,4-5,8-9,11H2,1-3H3
InChIKeyDWWKYCYKFZJBSQ-UHFFFAOYSA-N
XLogP2.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
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]-5,5,5-trifluoropentan-1-amine
CID 115491451
3-[(2-bromo-5-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65323932
N-[(2-bromo-5-methoxyphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 113410367
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
CID 65323934
N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115751532
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80682321
4-(2-bromo-5-methoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 65326200

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine (CID 65324170) is N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine is COc1ccc(Br)c(CNCCCCN(C)C)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is DWWKYCYKFZJBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-17(2)9-5-4-8-16-11-12-10-13(18-3)6-7-14(12)15/h6-7,10,16H,4-5,8-9,11H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 315.25 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 65324170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).