N,1-dichloro-2-phenylethanamine

C8H9Cl2N — CID 87755086

IUPACN,1-dichloro-2-phenylethanamine
SMILESClNC(Cl)Cc1ccccc1
InChIInChI=1S/C8H9Cl2N/c9-8(11-10)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2
InChIKeyDCEJPVSHHAFZCN-UHFFFAOYSA-N
MW190.07 g/mol
LogP2.54
Rot. Bonds3

About N,1-dichloro-2-phenylethanamine

N,1-dichloro-2-phenylethanamine (PubChem CID 87755086) has the molecular formula C8H9Cl2N and a molecular weight of 190.07 g/mol. Its IUPAC name is N,1-dichloro-2-phenylethanamine.

Molecular Properties

Compound NameN,1-dichloro-2-phenylethanamine
PubChem CID87755086
Molecular FormulaC8H9Cl2N
Molecular Weight190.07 g/mol
Exact Mass189.01
IUPAC NameN,1-dichloro-2-phenylethanamine
SMILESClNC(Cl)Cc1ccccc1
InChIInChI=1S/C8H9Cl2N/c9-8(11-10)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2
InChIKeyDCEJPVSHHAFZCN-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.07
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-chloro-2-phenylethanethiol
CID 124584825
1-chloro-2-phenylethanol;hydrochloride
CID 174648603
[(2R)-2-chloro-2-[(1S)-1-chloro-2-phenylethoxy]ethyl]benzene
CID 98043941
CID 174835367
CID 174835367
N-(1-chloro-2-phenylethyl)pent-4-yn-2-amine
CID 59481141
2-chloro-N-(2-chloroethyl)-3-phenylpropan-1-amine
CID 66926804
(3-bromo-3-chloro-2-methylpropyl)benzene
CID 69284055
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
1,3-diphenylpropan-2-ylsilane
CID 123615026
1,3-diphenylpropan-2-ylazanium chloride
CID 67842912
chloro(1,3-diphenylpropan-2-yl)tin
CID 175601747
(2S)-2-(1-chloropropylamino)-3-phenylpropanenitrile
CID 67860917

Frequently Asked Questions

What is the IUPAC name of N,1-dichloro-2-phenylethanamine?
The IUPAC name of N,1-dichloro-2-phenylethanamine (CID 87755086) is N,1-dichloro-2-phenylethanamine.
What is the SMILES notation for N,1-dichloro-2-phenylethanamine?
The canonical SMILES for N,1-dichloro-2-phenylethanamine is ClNC(Cl)Cc1ccccc1.
What is the InChIKey of N,1-dichloro-2-phenylethanamine?
The InChIKey is DCEJPVSHHAFZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N/c9-8(11-10)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2.
What are the key properties of N,1-dichloro-2-phenylethanamine?
N,1-dichloro-2-phenylethanamine has a molecular weight of 190.07 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dichloro-2-phenylethanamine is sourced from PubChem (CID 87755086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).