(2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine

C26H36Cl2N2 — CID 76969725

IUPAC(2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine
SMILESC[C@@H](Cc1ccccc1)N(C)C/C=C/Cl.C[C@H](Cc1ccccc1)N(C)C/C=C/Cl
InChIInChI=1S/2C13H18ClN/c2*1-12(15(2)10-6-9-14)11-13-7-4-3-5-8-13/h2*3-9,12H,10-11H2,1-2H3/b2*9-6+/t2*12-/m10/s1
InChIKeyUJFGJJRTOMFBSN-ANRKZFGPSA-N
MW447.49 g/mol
LogP6.60
Rot. Bonds10

About (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine

(2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine (PubChem CID 76969725) has the molecular formula C26H36Cl2N2 and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine
PubChem CID76969725
Molecular FormulaC26H36Cl2N2
Molecular Weight447.49 g/mol
Exact Mass446.23
IUPAC Name(2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine
SMILESC[C@@H](Cc1ccccc1)N(C)C/C=C/Cl.C[C@H](Cc1ccccc1)N(C)C/C=C/Cl
InChIInChI=1S/2C13H18ClN/c2*1-12(15(2)10-6-9-14)11-13-7-4-3-5-8-13/h2*3-9,12H,10-11H2,1-2H3/b2*9-6+/t2*12-/m10/s1
InChIKeyUJFGJJRTOMFBSN-ANRKZFGPSA-N
XLogP6.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine with MolForge

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Related Compounds

(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine
CID 76961163
N-benzyl-N-methyl-1-phenylpropan-2-amine
CID 2341
(2R)-N-bromo-N-methyl-1-phenylpropan-2-amine
CID 87517815
N-(3-chloropropyl)-N-methyl-1-phenylpropan-2-amine
CID 110174057
(2R)-N-bromo-N-chloro-1-phenylpropan-2-amine
CID 90999480
N-bromo-N-chloro-1-phenylpropan-2-amine
CID 143939583
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
N,N-dimethyl-1-phenylpropan-2-amine;iodomethane
CID 23619188
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
N-methyl-1-phenyl-N-(3-phenylpropyl)propan-2-amine;hydrochloride
CID 158918700
N-methyl-5-phenyl-N-(1-phenylpropan-2-yl)pentan-1-amine
CID 14831238
N,N-diethyl-1-phenylpropan-2-amine
CID 521361

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine?
The IUPAC name of (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine (CID 76969725) is (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine.
What is the SMILES notation for (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine?
The canonical SMILES for (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine is C[C@@H](Cc1ccccc1)N(C)C/C=C/Cl.C[C@H](Cc1ccccc1)N(C)C/C=C/Cl.
What is the InChIKey of (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine?
The InChIKey is UJFGJJRTOMFBSN-ANRKZFGPSA-N. The full InChI is InChI=1S/2C13H18ClN/c2*1-12(15(2)10-6-9-14)11-13-7-4-3-5-8-13/h2*3-9,12H,10-11H2,1-2H3/b2*9-6+/t2*12-/m10/s1.
What are the key properties of (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine?
(2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine has a molecular weight of 447.49 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine;(2R)-N-[(E)-3-chloroprop-2-enyl]-N-methyl-1-phenylpropan-2-amine is sourced from PubChem (CID 76969725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).