N-benzyl-N-(2-bromoethyl)pentan-1-amine

C14H22BrN — CID 80679687

IUPACN-benzyl-N-(2-bromoethyl)pentan-1-amine
SMILESCCCCCN(CCBr)Cc1ccccc1
InChIInChI=1S/C14H22BrN/c1-2-3-7-11-16(12-10-15)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3
InChIKeyZESJUKRGLNWBPS-UHFFFAOYSA-N
MW284.24 g/mol
LogP4.07
Rot. Bonds8

About N-benzyl-N-(2-bromoethyl)pentan-1-amine

N-benzyl-N-(2-bromoethyl)pentan-1-amine (PubChem CID 80679687) has the molecular formula C14H22BrN and a molecular weight of 284.24 g/mol. Its IUPAC name is N-benzyl-N-(2-bromoethyl)pentan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-bromoethyl)pentan-1-amine
PubChem CID80679687
Molecular FormulaC14H22BrN
Molecular Weight284.24 g/mol
Exact Mass283.09
IUPAC NameN-benzyl-N-(2-bromoethyl)pentan-1-amine
SMILESCCCCCN(CCBr)Cc1ccccc1
InChIInChI=1S/C14H22BrN/c1-2-3-7-11-16(12-10-15)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3
InChIKeyZESJUKRGLNWBPS-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 173422104
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CID 11508874
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
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CID 63469962
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CID 22067437
N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
4-[benzyl(propyl)amino]butan-1-ol
CID 130822527
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
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CID 6426449

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-bromoethyl)pentan-1-amine?
The IUPAC name of N-benzyl-N-(2-bromoethyl)pentan-1-amine (CID 80679687) is N-benzyl-N-(2-bromoethyl)pentan-1-amine.
What is the SMILES notation for N-benzyl-N-(2-bromoethyl)pentan-1-amine?
The canonical SMILES for N-benzyl-N-(2-bromoethyl)pentan-1-amine is CCCCCN(CCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(2-bromoethyl)pentan-1-amine?
The InChIKey is ZESJUKRGLNWBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN/c1-2-3-7-11-16(12-10-15)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3.
What are the key properties of N-benzyl-N-(2-bromoethyl)pentan-1-amine?
N-benzyl-N-(2-bromoethyl)pentan-1-amine has a molecular weight of 284.24 g/mol, XLogP of 4.07, 8 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-1-amine is sourced from PubChem (CID 80679687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).