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

C15H24BrNO — CID 55193645

IUPACN-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCC(C)CC
InChIInChI=1S/C15H24BrNO/c1-4-9-17-10-13-7-6-8-14(16)15(13)18-11-12(3)5-2/h6-8,12,17H,4-5,9-11H2,1-3H3
InChIKeyIZDQTNWOQBCWNC-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.37
Rot. Bonds8

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

N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine (PubChem CID 55193645) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
PubChem CID55193645
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCC(C)CC
InChIInChI=1S/C15H24BrNO/c1-4-9-17-10-13-7-6-8-14(16)15(13)18-11-12(3)5-2/h6-8,12,17H,4-5,9-11H2,1-3H3
InChIKeyIZDQTNWOQBCWNC-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.37
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-2-(2-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55192514
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62699146
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
N-[[2-(2-ethylbutoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 82927622
N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63499383
N-[[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61390714
N-[[3-bromo-2-(2-pyridin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 61390601
methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine (CID 55193645) is N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(Br)c1OCC(C)CC.
What is the InChIKey of N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine?
The InChIKey is IZDQTNWOQBCWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-9-17-10-13-7-6-8-14(16)15(13)18-11-12(3)5-2/h6-8,12,17H,4-5,9-11H2,1-3H3.
What are the key properties of N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine?
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 55193645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).