N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine

C14H22BrNO — CID 43277546

IUPACN-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
SMILESCCCCOc1ccc(Br)cc1CNCCC
InChIInChI=1S/C14H22BrNO/c1-3-5-9-17-14-7-6-13(15)10-12(14)11-16-8-4-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyQNIXXFXUXPQDFJ-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.13
Rot. Bonds8

About N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine

N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine (PubChem CID 43277546) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
PubChem CID43277546
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
SMILESCCCCOc1ccc(Br)cc1CNCCC
InChIInChI=1S/C14H22BrNO/c1-3-5-9-17-14-7-6-13(15)10-12(14)11-16-8-4-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3
InChIKeyQNIXXFXUXPQDFJ-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.13
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-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
5-[4-bromo-2-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62228969
6-[4-bromo-2-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702343
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
3-[4-bromo-2-(propylaminomethyl)phenoxy]propanamide
CID 43277541
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17053780
N-[[5-bromo-2-(2,2-difluoroethoxy)phenyl]methyl]butan-1-amine
CID 176514391
N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine
CID 63264975
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 29224828

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine (CID 43277546) is N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine is CCCCOc1ccc(Br)cc1CNCCC.
What is the InChIKey of N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine?
The InChIKey is QNIXXFXUXPQDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-3-5-9-17-14-7-6-13(15)10-12(14)11-16-8-4-2/h6-7,10,16H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine?
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine has a molecular weight of 300.24 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43277546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).