N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine

C16H24BrNO — CID 106205920

IUPACN-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COCCC2CC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-2-8-18-11-14-5-6-15(16(17)10-14)12-19-9-7-13-3-4-13/h5-6,10,13,18H,2-4,7-9,11-12H2,1H3
InChIKeyLJAYFLHNBOTKCE-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.27
Rot. Bonds9

About N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine

N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine (PubChem CID 106205920) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
PubChem CID106205920
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(COCCC2CC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-2-8-18-11-14-5-6-15(16(17)10-14)12-19-9-7-13-3-4-13/h5-6,10,13,18H,2-4,7-9,11-12H2,1H3
InChIKeyLJAYFLHNBOTKCE-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[[4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
CID 106205738
1-[3-bromo-4-(2-cyclobutylethoxymethyl)phenyl]-N-methylmethanamine
CID 106206004
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
N-[[3-bromo-4-(cyclohexylmethoxymethyl)phenyl]methyl]ethanamine
CID 102773481
N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 102772693
N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
CID 103406158
N-[[3-bromo-4-(4-ethylcyclohexyl)oxyphenyl]methyl]propan-1-amine
CID 64750225
N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
CID 102771307
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine (CID 106205920) is N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(COCCC2CC2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine?
The InChIKey is LJAYFLHNBOTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-2-8-18-11-14-5-6-15(16(17)10-14)12-19-9-7-13-3-4-13/h5-6,10,13,18H,2-4,7-9,11-12H2,1H3.
What are the key properties of N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine has a molecular weight of 326.28 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106205920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).