N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine

C16H26BrNO — CID 43220775

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C16H26BrNO/c1-4-5-6-7-8-13(2)18-12-14-9-10-16(19-3)15(17)11-14/h9-11,13,18H,4-8,12H2,1-3H3
InChIKeyKBBDFUYRYSJNNU-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.91
Rot. Bonds9

About N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine

N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine (PubChem CID 43220775) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
PubChem CID43220775
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
SMILESCCCCCCC(C)NCc1ccc(OC)c(Br)c1
InChIInChI=1S/C16H26BrNO/c1-4-5-6-7-8-13(2)18-12-14-9-10-16(19-3)15(17)11-14/h9-11,13,18H,4-8,12H2,1-3H3
InChIKeyKBBDFUYRYSJNNU-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.91
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-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 781010
5-(3-bromo-4-methoxyphenyl)-N-ethylpentan-2-amine
CID 64504008
N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
CID 43398788
1-(3-bromo-4-methoxyphenyl)nonan-2-amine
CID 115818004
N-[(3-bromo-4-methylphenyl)methyl]hexan-2-amine
CID 105401470
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
1-(3-bromo-4-methoxyphenyl)undecan-2-ol
CID 115779355
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 107859064
(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine
CID 93035260

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine (CID 43220775) is N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine is CCCCCCC(C)NCc1ccc(OC)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine?
The InChIKey is KBBDFUYRYSJNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-4-5-6-7-8-13(2)18-12-14-9-10-16(19-3)15(17)11-14/h9-11,13,18H,4-8,12H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine has a molecular weight of 328.29 g/mol, XLogP of 4.91, 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-methoxyphenyl)methyl]octan-2-amine is sourced from PubChem (CID 43220775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).