N-benzyl-N-(4-bromobutyl)octadecan-1-amine

C29H52BrN — CID 173422104

IUPACN-benzyl-N-(4-bromobutyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCBr)Cc1ccccc1
InChIInChI=1S/C29H52BrN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-31(27-22-20-25-30)28-29-23-18-17-19-24-29/h17-19,23-24H,2-16,20-22,25-28H2,1H3
InChIKeyNUXCJRVDDYGXKP-UHFFFAOYSA-N
MW494.65 g/mol
LogP9.93
Rot. Bonds23

About N-benzyl-N-(4-bromobutyl)octadecan-1-amine

N-benzyl-N-(4-bromobutyl)octadecan-1-amine (PubChem CID 173422104) has the molecular formula C29H52BrN and a molecular weight of 494.65 g/mol. Its IUPAC name is N-benzyl-N-(4-bromobutyl)octadecan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-(4-bromobutyl)octadecan-1-amine
PubChem CID173422104
Molecular FormulaC29H52BrN
Molecular Weight494.65 g/mol
Exact Mass493.33
IUPAC NameN-benzyl-N-(4-bromobutyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCN(CCCCBr)Cc1ccccc1
InChIInChI=1S/C29H52BrN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-31(27-22-20-25-30)28-29-23-18-17-19-24-29/h17-19,23-24H,2-16,20-22,25-28H2,1H3
InChIKeyNUXCJRVDDYGXKP-UHFFFAOYSA-N
XLogP9.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 59.93
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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N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
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CID 174855522
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-bromobutyl)octadecan-1-amine?
The IUPAC name of N-benzyl-N-(4-bromobutyl)octadecan-1-amine (CID 173422104) is N-benzyl-N-(4-bromobutyl)octadecan-1-amine.
What is the SMILES notation for N-benzyl-N-(4-bromobutyl)octadecan-1-amine?
The canonical SMILES for N-benzyl-N-(4-bromobutyl)octadecan-1-amine is CCCCCCCCCCCCCCCCCCN(CCCCBr)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(4-bromobutyl)octadecan-1-amine?
The InChIKey is NUXCJRVDDYGXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52BrN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-31(27-22-20-25-30)28-29-23-18-17-19-24-29/h17-19,23-24H,2-16,20-22,25-28H2,1H3.
What are the key properties of N-benzyl-N-(4-bromobutyl)octadecan-1-amine?
N-benzyl-N-(4-bromobutyl)octadecan-1-amine has a molecular weight of 494.65 g/mol, XLogP of 9.93, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-bromobutyl)octadecan-1-amine is sourced from PubChem (CID 173422104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).