N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine

C19H25Cl2N2O2P — CID 143387245

IUPACN-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine
SMILESCOP(=O)(N(CCCl)Cc1ccccc1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C19H25Cl2N2O2P/c1-25-26(24,22(14-12-20)16-18-8-4-2-5-9-18)23(15-13-21)17-19-10-6-3-7-11-19/h2-11H,12-17H2,1H3
InChIKeyCJMMRZMXCBWHCP-UHFFFAOYSA-N
MW415.30 g/mol
LogP5.22
Rot. Bonds11

About N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine

N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine (PubChem CID 143387245) has the molecular formula C19H25Cl2N2O2P and a molecular weight of 415.30 g/mol. Its IUPAC name is N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine.

Molecular Properties

Compound NameN-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine
PubChem CID143387245
Molecular FormulaC19H25Cl2N2O2P
Molecular Weight415.30 g/mol
Exact Mass414.10
IUPAC NameN-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine
SMILESCOP(=O)(N(CCCl)Cc1ccccc1)N(CCCl)Cc1ccccc1
InChIInChI=1S/C19H25Cl2N2O2P/c1-25-26(24,22(14-12-20)16-18-8-4-2-5-9-18)23(15-13-21)17-19-10-6-3-7-11-19/h2-11H,12-17H2,1H3
InChIKeyCJMMRZMXCBWHCP-UHFFFAOYSA-N
XLogP5.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine
CID 10019617
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-[azanyl(phenylmethoxy)(15N)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 10041181
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N-benzyl-N-[[2-chloroethoxy-(dibenzylamino)phosphoryl]methyl]-1-phenylmethanamine
CID 86809603
1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid
CID 21117531
N-benzyl-N-diethoxyphosphorylethanamine
CID 13268716
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
[chloromethyl(methoxy)phosphoryl]benzene
CID 59938019
N-benzyl-N-(2-chloroethyl)propanamide
CID 63390961
N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 176884275
N-[diethylamino(methoxy)phosphoryl]-2-phenylsulfanyl-N-(2-phenylsulfanylethyl)ethanamine
CID 15785709

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine?
The IUPAC name of N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine (CID 143387245) is N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine.
What is the SMILES notation for N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine?
The canonical SMILES for N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine is COP(=O)(N(CCCl)Cc1ccccc1)N(CCCl)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine?
The InChIKey is CJMMRZMXCBWHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Cl2N2O2P/c1-25-26(24,22(14-12-20)16-18-8-4-2-5-9-18)23(15-13-21)17-19-10-6-3-7-11-19/h2-11H,12-17H2,1H3.
What are the key properties of N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine?
N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine has a molecular weight of 415.30 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine is sourced from PubChem (CID 143387245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).