N-benzyl-N-(2-bromoethyl)pentan-3-amine

C14H22BrN — CID 80680386

IUPACN-benzyl-N-(2-bromoethyl)pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1ccccc1
InChIInChI=1S/C14H22BrN/c1-3-14(4-2)16(11-10-15)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKeyMXOBICQTGUBIBJ-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.07
Rot. Bonds7

About N-benzyl-N-(2-bromoethyl)pentan-3-amine

N-benzyl-N-(2-bromoethyl)pentan-3-amine (PubChem CID 80680386) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)pentan-3-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)pentan-3-amine
PubChem CID80680386
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC NameN-benzyl-N-(2-bromoethyl)pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1ccccc1
InChIInChI=1S/C14H22BrN/c1-3-14(4-2)16(11-10-15)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3
InChIKeyMXOBICQTGUBIBJ-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine
CID 80690029
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N-benzyl-2-bromo-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80680300
N,N-dibenzylpropan-1-amine
CID 10840212
(4S)-4-N,4-N-dibenzyl-1-N,1-N-diethylpentane-1,4-diamine
CID 155935553
1-benzyl-1-(1-phenylbutan-2-yl)hydrazine
CID 174862396
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
2-[pentan-3-yl(pyridin-3-ylmethyl)amino]ethanol
CID 62013906

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)pentan-3-amine?
The IUPAC name of N-benzyl-N-(2-bromoethyl)pentan-3-amine (CID 80680386) is N-benzyl-N-(2-bromoethyl)pentan-3-amine.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)pentan-3-amine?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)pentan-3-amine is CCC(CC)N(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)pentan-3-amine?
The InChIKey is MXOBICQTGUBIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-3-14(4-2)16(11-10-15)12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3.
What are the key properties of N-benzyl-N-(2-bromoethyl)pentan-3-amine?
N-benzyl-N-(2-bromoethyl)pentan-3-amine has a molecular weight of 284.24 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-bromoethyl)pentan-3-amine is sourced from PubChem (CID 80680386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).