(E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine

C12H15Cl2N — CID 107900965

IUPAC(E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine
SMILESCl/C=C/CN(CCCl)Cc1ccccc1
InChIInChI=1S/C12H15Cl2N/c13-7-4-9-15(10-8-14)11-12-5-2-1-3-6-12/h1-7H,8-11H2/b7-4+
InChIKeyGOAUHWXVFMDFQR-QPJJXVBHSA-N
MW244.17 g/mol
LogP3.48
Rot. Bonds6

About (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine

(E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine (PubChem CID 107900965) has the molecular formula C12H15Cl2N and a molecular weight of 244.17 g/mol. Its IUPAC name is (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine
PubChem CID107900965
Molecular FormulaC12H15Cl2N
Molecular Weight244.17 g/mol
Exact Mass243.06
IUPAC Name(E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine
SMILESCl/C=C/CN(CCCl)Cc1ccccc1
InChIInChI=1S/C12H15Cl2N/c13-7-4-9-15(10-8-14)11-12-5-2-1-3-6-12/h1-7H,8-11H2/b7-4+
InChIKeyGOAUHWXVFMDFQR-QPJJXVBHSA-N
XLogP3.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine
CID 5928
N-benzyl-2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 2777881
N',N'-dibenzyl-N,N-bis(2-chloroethyl)ethane-1,2-diamine;dihydrochloride
CID 138396514
N,N'-dibenzyl-N,N'-bis(2-chloroethyl)hexane-1,6-diamine;hydrochloride
CID 54598955
N-benzyl-2-chloro-N-(pyridin-3-ylmethyl)ethanamine
CID 63389648
2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol
CID 111488919
N-benzyl-2-chloro-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 63389500
N-benzyl-N-[(3-bromophenyl)methyl]-2-chloroethanamine
CID 55182943
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209
N-benzyl-2-chloro-N-[(3,4-dimethylphenyl)methyl]ethanamine
CID 63388974
(2E,4E)-N,N-dibenzyl-5-phenylpenta-2,4-dien-1-amine
CID 10783298
N-benzyl-2-chloro-N-(1H-imidazol-5-ylmethyl)ethanamine;dihydrochloride
CID 22335194

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine?
The IUPAC name of (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine (CID 107900965) is (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine is Cl/C=C/CN(CCCl)Cc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine?
The InChIKey is GOAUHWXVFMDFQR-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H15Cl2N/c13-7-4-9-15(10-8-14)11-12-5-2-1-3-6-12/h1-7H,8-11H2/b7-4+.
What are the key properties of (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine?
(E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine has a molecular weight of 244.17 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-chloro-N-(2-chloroethyl)prop-2-en-1-amine is sourced from PubChem (CID 107900965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).