N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride

C12H18Cl3N — CID 138396559

IUPACN,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
SMILESCC(c1ccccc1)N(CCCl)CCCl.Cl
InChIInChI=1S/C12H17Cl2N.ClH/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14;/h2-6,11H,7-10H2,1H3;1H
InChIKeyNVFRRXNOTODTTJ-UHFFFAOYSA-N
MW282.64 g/mol
LogP3.95
Rot. Bonds6

About N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride

N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride (PubChem CID 138396559) has the molecular formula C12H18Cl3N and a molecular weight of 282.64 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
PubChem CID138396559
Molecular FormulaC12H18Cl3N
Molecular Weight282.64 g/mol
Exact Mass281.05
IUPAC NameN,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride
SMILESCC(c1ccccc1)N(CCCl)CCCl.Cl
InChIInChI=1S/C12H17Cl2N.ClH/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14;/h2-6,11H,7-10H2,1H3;1H
InChIKeyNVFRRXNOTODTTJ-UHFFFAOYSA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 53.95
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-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile
CID 11629945
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 174860139
benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate
CID 11709725
N,N-bis(2-chloroethyl)-1-(4-methoxyphenyl)ethanamine
CID 18416854
N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 176884275
4-chlorobutan-2-ylbenzene
CID 570466
N,N-diethyl-1-phenylethanamine;nitroxyl
CID 144554786
(1S)-N,N-dimethyl-1-phenylethanamine;hydrochloride
CID 141121906
N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline
CID 22762419
4-[bis(2-chloroethyl)amino]-4-phenylbutanoic acid
CID 15789035
(1R,2R)-1-chloro-N-(2-chloroethyl)-N-methyl-1-phenylpropan-2-amine
CID 23261492

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride?
The IUPAC name of N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride (CID 138396559) is N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride.
What is the SMILES notation for N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride?
The canonical SMILES for N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride is CC(c1ccccc1)N(CCCl)CCCl.Cl.
What is the InChIKey of N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride?
The InChIKey is NVFRRXNOTODTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N.ClH/c1-11(12-5-3-2-4-6-12)15(9-7-13)10-8-14;/h2-6,11H,7-10H2,1H3;1H.
What are the key properties of N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride?
N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride has a molecular weight of 282.64 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-1-phenylethanamine;hydrochloride is sourced from PubChem (CID 138396559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).