N-[1-(3-bromophenyl)ethyl]octan-2-amine

C16H26BrN — CID 43673255

IUPACN-[1-(3-bromophenyl)ethyl]octan-2-amine
SMILESCCCCCCC(C)NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H26BrN/c1-4-5-6-7-9-13(2)18-14(3)15-10-8-11-16(17)12-15/h8,10-14,18H,4-7,9H2,1-3H3
InChIKeyLWJMBMJGENEZQS-UHFFFAOYSA-N
MW312.30 g/mol
LogP5.46
Rot. Bonds8

About N-[1-(3-bromophenyl)ethyl]octan-2-amine

N-[1-(3-bromophenyl)ethyl]octan-2-amine (PubChem CID 43673255) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]octan-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]octan-2-amine
PubChem CID43673255
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC NameN-[1-(3-bromophenyl)ethyl]octan-2-amine
SMILESCCCCCCC(C)NC(C)c1cccc(Br)c1
InChIInChI=1S/C16H26BrN/c1-4-5-6-7-9-13(2)18-14(3)15-10-8-11-16(17)12-15/h8,10-14,18H,4-7,9H2,1-3H3
InChIKeyLWJMBMJGENEZQS-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]heptan-3-amine
CID 81382746
N-[1-(3-chlorophenyl)ethyl]nonan-2-amine
CID 43129958
N-[(1R)-1-(3-bromophenyl)ethyl]-5-methylhexan-2-amine
CID 81371675
N-[1-(4-bromophenyl)ethyl]nonan-2-amine
CID 63454622
N-[1-(3-bromophenyl)ethyl]hexan-3-amine
CID 63477251
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
1-(3-bromophenyl)-2-(heptan-2-ylamino)ethanol
CID 60734300
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
1-(3-bromophenyl)hexan-1-amine
CID 62602572
(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine
CID 97341577
N-(1-phenylethyl)hexan-2-amine
CID 43755937

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]octan-2-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]octan-2-amine (CID 43673255) is N-[1-(3-bromophenyl)ethyl]octan-2-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]octan-2-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]octan-2-amine is CCCCCCC(C)NC(C)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]octan-2-amine?
The InChIKey is LWJMBMJGENEZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-4-5-6-7-9-13(2)18-14(3)15-10-8-11-16(17)12-15/h8,10-14,18H,4-7,9H2,1-3H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]octan-2-amine?
N-[1-(3-bromophenyl)ethyl]octan-2-amine has a molecular weight of 312.30 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]octan-2-amine is sourced from PubChem (CID 43673255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).