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

C14H21Cl2N2O2P — CID 129395055

IUPACN-[amino-[(1S)-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-/m0/s1
InChIKeyBCRZCLWCMUKTQR-QKKBWIMNSA-N
MW351.21 g/mol
LogP4.17
Rot. Bonds10

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

N-[amino-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 129395055) has the molecular formula C14H21Cl2N2O2P and a molecular weight of 351.21 g/mol. Its IUPAC name is N-[amino-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound NameN-[amino-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID129395055
Molecular FormulaC14H21Cl2N2O2P
Molecular Weight351.21 g/mol
Exact Mass350.07
IUPAC NameN-[amino-[(1S)-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-/m0/s1
InChIKeyBCRZCLWCMUKTQR-QKKBWIMNSA-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'}

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

N-[amino-[(1R)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 129395056
1-phenylbut-3-enyl carbamate
CID 126509930
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
chloromethyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 10729668
1-phenylbut-3-enyl hydrogen sulfate
CID 87479107
1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid
CID 21117531
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
2-(1-phenylbut-3-enoxy)isoindole-1,3-dione
CID 23251030
trimethyl-[(S)-phenyl-[(1S)-1-phenylbut-3-enoxy]methyl]silane
CID 15532498
CID 10779896
CID 10779896
methyl 2-(1-phenylbut-3-enoxy)acetate
CID 11775632
1-(1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
CID 11130099

Frequently Asked Questions

What is the IUPAC name of N-[amino-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of N-[amino-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 129395055) is N-[amino-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for N-[amino-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for N-[amino-[(1S)-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-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is BCRZCLWCMUKTQR-QKKBWIMNSA-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-/m0/s1.
What are the key properties of N-[amino-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
N-[amino-[(1S)-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-[(1S)-1-phenylbut-3-enoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 129395055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).