1-bromo-N-diethoxyphosphorylhexan-2-amine

C10H23BrNO3P — CID 13495058

IUPAC1-bromo-N-diethoxyphosphorylhexan-2-amine
SMILESCCCCC(CBr)NP(=O)(OCC)OCC
InChIInChI=1S/C10H23BrNO3P/c1-4-7-8-10(9-11)12-16(13,14-5-2)15-6-3/h10H,4-9H2,1-3H3,(H,12,13)
InChIKeyJMLXTFBWDRDHMD-UHFFFAOYSA-N
MW316.18 g/mol
LogP3.71
Rot. Bonds10

About 1-bromo-N-diethoxyphosphorylhexan-2-amine

1-bromo-N-diethoxyphosphorylhexan-2-amine (PubChem CID 13495058) has the molecular formula C10H23BrNO3P and a molecular weight of 316.18 g/mol. Its IUPAC name is 1-bromo-N-diethoxyphosphorylhexan-2-amine.

Molecular Properties

Compound Name1-bromo-N-diethoxyphosphorylhexan-2-amine
PubChem CID13495058
Molecular FormulaC10H23BrNO3P
Molecular Weight316.18 g/mol
Exact Mass315.06
IUPAC Name1-bromo-N-diethoxyphosphorylhexan-2-amine
SMILESCCCCC(CBr)NP(=O)(OCC)OCC
InChIInChI=1S/C10H23BrNO3P/c1-4-7-8-10(9-11)12-16(13,14-5-2)15-6-3/h10H,4-9H2,1-3H3,(H,12,13)
InChIKeyJMLXTFBWDRDHMD-UHFFFAOYSA-N
XLogP3.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-N-diethoxyphosphorylhexan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tributyl-[diethoxyphosphoryl(difluoro)methyl]phosphanium
CID 71317741
1-diethoxyphosphoryl-1-fluoropentane
CID 10775597
tributyl(diethoxyphosphoryloxy)phosphanium
CID 175318995
(2R)-1-diethoxyphosphoryl-2-fluorohexane
CID 125470992
4-(diethoxyphosphorylmethyl)octane
CID 102507048
(2S)-2-(dibutoxyphosphorylamino)propanoic acid
CID 71351909
3-(diethoxyphosphorylmethyl)heptane
CID 13197361
N-diethoxyphosphorylhexadecan-1-amine
CID 22003017
N-nonan-5-ylnonan-5-amine
CID 86205180
europium;tributyl phosphate
CID 90187569
1,1-bis(diethoxyphosphoryl)tridecane
CID 172732742
1-diethoxyphosphoryl-2-dioctoxyphosphorylhydrazine
CID 151189278

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-diethoxyphosphorylhexan-2-amine?
The IUPAC name of 1-bromo-N-diethoxyphosphorylhexan-2-amine (CID 13495058) is 1-bromo-N-diethoxyphosphorylhexan-2-amine.
What is the SMILES notation for 1-bromo-N-diethoxyphosphorylhexan-2-amine?
The canonical SMILES for 1-bromo-N-diethoxyphosphorylhexan-2-amine is CCCCC(CBr)NP(=O)(OCC)OCC.
What is the InChIKey of 1-bromo-N-diethoxyphosphorylhexan-2-amine?
The InChIKey is JMLXTFBWDRDHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23BrNO3P/c1-4-7-8-10(9-11)12-16(13,14-5-2)15-6-3/h10H,4-9H2,1-3H3,(H,12,13).
What are the key properties of 1-bromo-N-diethoxyphosphorylhexan-2-amine?
1-bromo-N-diethoxyphosphorylhexan-2-amine has a molecular weight of 316.18 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-diethoxyphosphorylhexan-2-amine is sourced from PubChem (CID 13495058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).