(1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine

C12H17Cl2N — CID 23261492

IUPAC(1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine
SMILESC[C@H]([C@H](Cl)c1ccccc1)N(C)CCCl
InChIInChI=1S/C12H17Cl2N/c1-10(15(2)9-8-13)12(14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyVXSUWEMWCLTDTA-PWSUYJOCSA-N
MW246.18 g/mol
LogP3.53
Rot. Bonds5

About (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine

(1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine (PubChem CID 23261492) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine
PubChem CID23261492
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC Name(1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine
SMILESC[C@H]([C@H](Cl)c1ccccc1)N(C)CCCl
InChIInChI=1S/C12H17Cl2N/c1-10(15(2)9-8-13)12(14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyVXSUWEMWCLTDTA-PWSUYJOCSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 53.53
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

2-[[(1R,2S)-1-chloro-1-phenylpropan-2-yl]-methylamino]acetonitrile
CID 11299023
N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
CID 138396559
(1R,2S)-1-chloro-N-(diethoxyphosphorylmethyl)-N-methyl-1-phenylpropan-2-amine
CID 12965021
(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
(1,5-dichloro-2-methylpentyl)benzene
CID 174512568
(2S)-N-(3,3-diphenylpropyl)-N,3-dimethylbutan-2-amine
CID 54447002
1-chloro-N-(2-chloroethyl)-N-methyl-1-phenothiazin-10-ylpropan-2-amine
CID 20980582
N-(2-chloroethyl)-1-(2-chlorophenyl)-N-methylethanamine
CID 62984501
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
2-N-methyl-1-phenyl-2-N-(2-phenylethyl)propane-1,2-diamine
CID 65486259
(2S)-2-chloro-N-[(2S)-2-chloro-2-phenylethyl]-N-methyl-2-phenylethanamine
CID 97292301
4-chlorobutan-2-ylbenzene
CID 570466

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine?
The IUPAC name of (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine (CID 23261492) is (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine.
What is the SMILES notation for (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine?
The canonical SMILES for (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine is C[C@H]([C@H](Cl)c1ccccc1)N(C)CCCl.
What is the InChIKey of (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine?
The InChIKey is VXSUWEMWCLTDTA-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H17Cl2N/c1-10(15(2)9-8-13)12(14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine?
(1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine has a molecular weight of 246.18 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine is sourced from PubChem (CID 23261492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).