2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine

C12H19ClN2 — CID 43294737

IUPAC2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine
SMILESCCCCCN(C)c1ccc(N)cc1Cl
InChIInChI=1S/C12H19ClN2/c1-3-4-5-8-15(2)12-7-6-10(14)9-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyIQHHZMHQBNWIKR-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.55
Rot. Bonds5

About 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine

2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine (PubChem CID 43294737) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine
PubChem CID43294737
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine
SMILESCCCCCN(C)c1ccc(N)cc1Cl
InChIInChI=1S/C12H19ClN2/c1-3-4-5-8-15(2)12-7-6-10(14)9-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3
InChIKeyIQHHZMHQBNWIKR-UHFFFAOYSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine (CID 43294737) is 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine is CCCCCN(C)c1ccc(N)cc1Cl.
What is the InChIKey of 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine?
The InChIKey is IQHHZMHQBNWIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-3-4-5-8-15(2)12-7-6-10(14)9-11(12)13/h6-7,9H,3-5,8,14H2,1-2H3.
What are the key properties of 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine?
2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine has a molecular weight of 226.75 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine is sourced from PubChem (CID 43294737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).