3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine

C12H18ClN3 — CID 79730840

IUPAC3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NC1CCNC1
InChIInChI=1S/C12H18ClN3/c1-16(2)12-10(13)4-3-5-11(12)15-9-6-7-14-8-9/h3-5,9,14-15H,6-8H2,1-2H3
InChIKeyLAJHDQGVLRXJGX-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.18
Rot. Bonds3

About 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine

3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine (PubChem CID 79730840) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine
PubChem CID79730840
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NC1CCNC1
InChIInChI=1S/C12H18ClN3/c1-16(2)12-10(13)4-3-5-11(12)15-9-6-7-14-8-9/h3-5,9,14-15H,6-8H2,1-2H3
InChIKeyLAJHDQGVLRXJGX-UHFFFAOYSA-N
XLogP2.18
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine (CID 79730840) is 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine is CN(C)c1c(Cl)cccc1NC1CCNC1.
What is the InChIKey of 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine?
The InChIKey is LAJHDQGVLRXJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-16(2)12-10(13)4-3-5-11(12)15-9-6-7-14-8-9/h3-5,9,14-15H,6-8H2,1-2H3.
What are the key properties of 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine?
3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine has a molecular weight of 239.75 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N,2-N-dimethyl-1-N-pyrrolidin-3-ylbenzene-1,2-diamine is sourced from PubChem (CID 79730840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).