N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine

C8H8Cl4N2 — CID 88848291

IUPACN,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine
SMILESClN(Cl)Cc1cccc(CN(Cl)Cl)c1
InChIInChI=1S/C8H8Cl4N2/c9-13(10)5-7-2-1-3-8(4-7)6-14(11)12/h1-4H,5-6H2
InChIKeyJWDONKJERAKEHN-UHFFFAOYSA-N
MW273.98 g/mol
LogP3.91
Rot. Bonds4

About N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine

N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine (PubChem CID 88848291) has the molecular formula C8H8Cl4N2 and a molecular weight of 273.98 g/mol. Its IUPAC name is N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine
PubChem CID88848291
Molecular FormulaC8H8Cl4N2
Molecular Weight273.98 g/mol
Exact Mass271.94
IUPAC NameN,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine
SMILESClN(Cl)Cc1cccc(CN(Cl)Cl)c1
InChIInChI=1S/C8H8Cl4N2/c9-13(10)5-7-2-1-3-8(4-7)6-14(11)12/h1-4H,5-6H2
InChIKeyJWDONKJERAKEHN-UHFFFAOYSA-N
XLogP3.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.98
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine?
The IUPAC name of N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine (CID 88848291) is N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine.
What is the SMILES notation for N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine?
The canonical SMILES for N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine is ClN(Cl)Cc1cccc(CN(Cl)Cl)c1.
What is the InChIKey of N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine?
The InChIKey is JWDONKJERAKEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl4N2/c9-13(10)5-7-2-1-3-8(4-7)6-14(11)12/h1-4H,5-6H2.
What are the key properties of N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine?
N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine has a molecular weight of 273.98 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dichloro-1-[3-[(dichloroamino)methyl]phenyl]methanamine is sourced from PubChem (CID 88848291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).