N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine

C14H23BrN2O — CID 61390702

IUPACN-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCCN(C)C
InChIInChI=1S/C14H23BrN2O/c1-4-8-16-11-12-6-5-7-13(15)14(12)18-10-9-17(2)3/h5-7,16H,4,8-11H2,1-3H3
InChIKeyKHEMAMHCWOAPEQ-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.89
Rot. Bonds8

About N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine

N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 61390702) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID61390702
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC NameN-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCCN(C)C
InChIInChI=1S/C14H23BrN2O/c1-4-8-16-11-12-6-5-7-13(15)14(12)18-10-9-17(2)3/h5-7,16H,4,8-11H2,1-3H3
InChIKeyKHEMAMHCWOAPEQ-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-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61390059
2-[2-bromo-6-(methylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61389630
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62325837
methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551
N-[[3-bromo-2-(2-pyridin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 61390601
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62699146
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 55193645
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine (CID 61390702) is N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1cccc(Br)c1OCCN(C)C.
What is the InChIKey of N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is KHEMAMHCWOAPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-4-8-16-11-12-6-5-7-13(15)14(12)18-10-9-17(2)3/h5-7,16H,4,8-11H2,1-3H3.
What are the key properties of N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine?
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine 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-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 61390702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).