N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine

C15H24BrNO — CID 43398788

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(Br)ccc1OC
InChIInChI=1S/C15H24BrNO/c1-4-5-6-7-12(2)17-11-13-10-14(16)8-9-15(13)18-3/h8-10,12,17H,4-7,11H2,1-3H3
InChIKeyQXCPZBBEUZQPJH-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.52
Rot. Bonds8

About N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine

N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine (PubChem CID 43398788) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
PubChem CID43398788
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(Br)ccc1OC
InChIInChI=1S/C15H24BrNO/c1-4-5-6-7-12(2)17-11-13-10-14(16)8-9-15(13)18-3/h8-10,12,17H,4-7,11H2,1-3H3
InChIKeyQXCPZBBEUZQPJH-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
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

(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine
CID 93035260
N-[(5-bromo-2-methoxyphenyl)methyl]-5-methylhexan-2-amine
CID 43087547
N-[(5-bromo-2-propoxyphenyl)methyl]hexan-2-amine
CID 63479004
N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine
CID 43398782
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640127
N-[(2-methoxy-5-methylphenyl)methyl]hexan-2-amine
CID 62199273
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371768
2-[(5-bromo-2-methoxyphenyl)methylamino]propan-1-ol
CID 43499460
N-[(5-bromo-2-fluorophenyl)methyl]nonan-2-amine
CID 63455979
5-bromo-2-[(heptan-2-ylamino)methyl]aniline
CID 79713483
2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944908
N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
CID 43220775

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine (CID 43398788) is N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine is CCCCCC(C)NCc1cc(Br)ccc1OC.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine?
The InChIKey is QXCPZBBEUZQPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-5-6-7-12(2)17-11-13-10-14(16)8-9-15(13)18-3/h8-10,12,17H,4-7,11H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine has a molecular weight of 314.27 g/mol, XLogP of 4.52, 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-methoxyphenyl)methyl]heptan-2-amine is sourced from PubChem (CID 43398788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).