N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine

C26H48NO3P — CID 15389102

IUPACN-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)C(C)(C)NCc1ccccc1
InChIInChI=1S/C26H48NO3P/c1-7-11-16-23(9-3)21-29-31(28,30-22-24(10-4)17-12-8-2)26(5,6)27-20-25-18-14-13-15-19-25/h13-15,18-19,23-24,27H,7-12,16-17,20-22H2,1-6H3
InChIKeyJNGIKIMXZNPEQV-UHFFFAOYSA-N
MW453.65 g/mol
LogP8.17
Rot. Bonds18

About N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine

N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine (PubChem CID 15389102) has the molecular formula C26H48NO3P and a molecular weight of 453.65 g/mol. Its IUPAC name is N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine.

Molecular Properties

Compound NameN-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine
PubChem CID15389102
Molecular FormulaC26H48NO3P
Molecular Weight453.65 g/mol
Exact Mass453.34
IUPAC NameN-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)C(C)(C)NCc1ccccc1
InChIInChI=1S/C26H48NO3P/c1-7-11-16-23(9-3)21-29-31(28,30-22-24(10-4)17-12-8-2)26(5,6)27-20-25-18-14-13-15-19-25/h13-15,18-19,23-24,27H,7-12,16-17,20-22H2,1-6H3
InChIKeyJNGIKIMXZNPEQV-UHFFFAOYSA-N
XLogP8.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[bis(2-ethylhexoxy)phosphorylmethyl]-1-phenylmethanamine
CID 15389105
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434
(2R)-N-benzyl-2-ethylhexan-1-amine
CID 11651454
[2-ethylhexoxy(tetradecyl)phosphoryl]benzene
CID 70125181
bis(2-ethylhexyl) (1,1,3-tribromo-2,2-dimethylpropyl) phosphate
CID 91360011
4-(benzylamino)-2-hydroxy-2-methyloctan-3-one
CID 14791550
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
2-ethylpentyl N-benzylcarbamate
CID 58269941
2-ethylhexyl diphenyl phosphate;2-methylprop-2-enoic acid
CID 67913752
CID 174494301
CID 174494301
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine?
The IUPAC name of N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine (CID 15389102) is N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine.
What is the SMILES notation for N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine?
The canonical SMILES for N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine is CCCCC(CC)COP(=O)(OCC(CC)CCCC)C(C)(C)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine?
The InChIKey is JNGIKIMXZNPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48NO3P/c1-7-11-16-23(9-3)21-29-31(28,30-22-24(10-4)17-12-8-2)26(5,6)27-20-25-18-14-13-15-19-25/h13-15,18-19,23-24,27H,7-12,16-17,20-22H2,1-6H3.
What are the key properties of N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine?
N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine has a molecular weight of 453.65 g/mol, XLogP of 8.17, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[bis(2-ethylhexoxy)phosphoryl]propan-2-amine is sourced from PubChem (CID 15389102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).