N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine

C31H34ClN2O2P — CID 86809603

IUPACN-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine
SMILESO=P(CN(Cc1ccccc1)Cc1ccccc1)(OCCCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H34ClN2O2P/c32-21-22-36-37(35,34(25-30-17-9-3-10-18-30)26-31-19-11-4-12-20-31)27-33(23-28-13-5-1-6-14-28)24-29-15-7-2-8-16-29/h1-20H,21-27H2
InChIKeyRITPOWVASJIMSZ-UHFFFAOYSA-N
MW533.05 g/mol
LogP7.80
Rot. Bonds14

About N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine

N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine (PubChem CID 86809603) has the molecular formula C31H34ClN2O2P and a molecular weight of 533.05 g/mol. Its IUPAC name is N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine
PubChem CID86809603
Molecular FormulaC31H34ClN2O2P
Molecular Weight533.05 g/mol
Exact Mass532.20
IUPAC NameN-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine
SMILESO=P(CN(Cc1ccccc1)Cc1ccccc1)(OCCCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H34ClN2O2P/c32-21-22-36-37(35,34(25-30-17-9-3-10-18-30)26-31-19-11-4-12-20-31)27-33(23-28-13-5-1-6-14-28)24-29-15-7-2-8-16-29/h1-20H,21-27H2
InChIKeyRITPOWVASJIMSZ-UHFFFAOYSA-N
XLogP7.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine
CID 143387245
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N-benzyl-N-diethoxyphosphorylethanamine
CID 13268716
2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine
CID 10019617
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N,N-dibenzyl-cyanophosphonamidic acid
CID 70187958
2-(dibenzylamino)-1-[methyl(phenylmethoxy)phosphoryl]ethanone
CID 59082835
N-[azanyl(phenylmethoxy)(15N)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 10041181
N-benzyl-3-bromo-N-(3-bromopropyl)propan-1-amine
CID 23242798
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
(2R)-N,N-dibenzyl-2-chloro-2-phenylethanamine
CID 92858642

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine?
The IUPAC name of N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine (CID 86809603) is N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine is O=P(CN(Cc1ccccc1)Cc1ccccc1)(OCCCl)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine?
The InChIKey is RITPOWVASJIMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN2O2P/c32-21-22-36-37(35,34(25-30-17-9-3-10-18-30)26-31-19-11-4-12-20-31)27-33(23-28-13-5-1-6-14-28)24-29-15-7-2-8-16-29/h1-20H,21-27H2.
What are the key properties of N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine?
N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine has a molecular weight of 533.05 g/mol, XLogP of 7.80, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 86809603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).