N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

C14H21Cl2N2O2P — CID 129395056

IUPACN-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESC=CC[C@@H](O[P@@](N)(=O)N(CCCl)CCCl)c1ccccc1
InChIInChI=1S/C14H21Cl2N2O2P/c1-2-6-14(13-7-4-3-5-8-13)20-21(17,19)18(11-9-15)12-10-16/h2-5,7-8,14H,1,6,9-12H2,(H2,17,19)/t14-,21-/m1/s1
InChIKeyBCRZCLWCMUKTQR-SPLOXXLWSA-N
MW351.21 g/mol
LogP4.17
Rot. Bonds10

About N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 129395056) has the molecular formula C14H21Cl2N2O2P and a molecular weight of 351.21 g/mol. Its IUPAC name is N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound NameN-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID129395056
Molecular FormulaC14H21Cl2N2O2P
Molecular Weight351.21 g/mol
Exact Mass350.07
IUPAC NameN-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESC=CC[C@@H](O[P@@](N)(=O)N(CCCl)CCCl)c1ccccc1
InChIInChI=1S/C14H21Cl2N2O2P/c1-2-6-14(13-7-4-3-5-8-13)20-21(17,19)18(11-9-15)12-10-16/h2-5,7-8,14H,1,6,9-12H2,(H2,17,19)/t14-,21-/m1/s1
InChIKeyBCRZCLWCMUKTQR-SPLOXXLWSA-N
XLogP4.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 129395056) is N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is C=CC[C@@H](O[P@@](N)(=O)N(CCCl)CCCl)c1ccccc1.
What is the InChIKey of N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is BCRZCLWCMUKTQR-SPLOXXLWSA-N. The full InChI is InChI=1S/C14H21Cl2N2O2P/c1-2-6-14(13-7-4-3-5-8-13)20-21(17,19)18(11-9-15)12-10-16/h2-5,7-8,14H,1,6,9-12H2,(H2,17,19)/t14-,21-/m1/s1.
What are the key properties of N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 351.21 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 129395056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).