N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide

C23H47BrN2O — CID 172581224

IUPACN-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide
SMILESCC(C)(C)C(C)(C)CCCC(=O)N(CCCCN)CCCCCCCCBr
InChIInChI=1S/C23H47BrN2O/c1-22(2,3)23(4,5)16-14-15-21(27)26(20-13-11-18-25)19-12-9-7-6-8-10-17-24/h6-20,25H2,1-5H3
InChIKeyYKNCLDOEGLODAV-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.53
Rot. Bonds16

About N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide

N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide (PubChem CID 172581224) has the molecular formula C23H47BrN2O and a molecular weight of 447.55 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide
PubChem CID172581224
Molecular FormulaC23H47BrN2O
Molecular Weight447.55 g/mol
Exact Mass446.29
IUPAC NameN-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide
SMILESCC(C)(C)C(C)(C)CCCC(=O)N(CCCCN)CCCCCCCCBr
InChIInChI=1S/C23H47BrN2O/c1-22(2,3)23(4,5)16-14-15-21(27)26(20-13-11-18-25)19-12-9-7-6-8-10-17-24/h6-20,25H2,1-5H3
InChIKeyYKNCLDOEGLODAV-UHFFFAOYSA-N
XLogP6.53
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-bromo-N,N-didecylbutanamide
CID 168865726
6-bromo-N,N-dioctylhexanamide
CID 533338
8-bromo-N,N-didecyloctanamide;ethane
CID 168943816
4-amino-N,N-di(tetradecyl)butanamide
CID 169149946
N-(3-aminopropyl)-N-propylnonanamide
CID 65448334
4-amino-N,N-dipropylbutanamide
CID 12835718
N,N-bis(3-aminopropyl)octanamide;dihydrochloride
CID 134306237
4-amino-N-heptyl-N-(3-hydroxypropyl)butanamide
CID 54874426
7-amino-N-[3-(diethylamino)propyl]-N-ethylheptanamide
CID 102993033
N-(5-aminopentyl)-N-butyl-3,3-dimethylbutanamide
CID 58848482
3-amino-N-hexyl-N-(2-hydroxyethyl)propanamide
CID 60962564
5-bromo-N-[2-(dimethylamino)ethyl]-N-propylpentanamide
CID 107909937

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide?
The IUPAC name of N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide (CID 172581224) is N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide.
What is the SMILES notation for N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide?
The canonical SMILES for N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide is CC(C)(C)C(C)(C)CCCC(=O)N(CCCCN)CCCCCCCCBr.
What is the InChIKey of N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide?
The InChIKey is YKNCLDOEGLODAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47BrN2O/c1-22(2,3)23(4,5)16-14-15-21(27)26(20-13-11-18-25)19-12-9-7-6-8-10-17-24/h6-20,25H2,1-5H3.
What are the key properties of N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide?
N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide has a molecular weight of 447.55 g/mol, XLogP of 6.53, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-(8-bromooctyl)-5,5,6,6-tetramethylheptanamide is sourced from PubChem (CID 172581224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).