2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine

C15H24ClN3 — CID 115554823

IUPAC2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCC1CCN(C(C)C)C1
InChIInChI=1S/C15H24ClN3/c1-10(2)19-5-4-12(9-19)8-18-15-7-13(16)14(17)6-11(15)3/h6-7,10,12,18H,4-5,8-9,17H2,1-3H3
InChIKeyJVQKLPNSZXBOOL-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.37
Rot. Bonds4

About 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine

2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine (PubChem CID 115554823) has the molecular formula C15H24ClN3 and a molecular weight of 281.83 g/mol. Its IUPAC name is 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine
PubChem CID115554823
Molecular FormulaC15H24ClN3
Molecular Weight281.83 g/mol
Exact Mass281.17
IUPAC Name2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCC1CCN(C(C)C)C1
InChIInChI=1S/C15H24ClN3/c1-10(2)19-5-4-12(9-19)8-18-15-7-13(16)14(17)6-11(15)3/h6-7,10,12,18H,4-5,8-9,17H2,1-3H3
InChIKeyJVQKLPNSZXBOOL-UHFFFAOYSA-N
XLogP3.37
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine (CID 115554823) is 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCC1CCN(C(C)C)C1.
What is the InChIKey of 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine?
The InChIKey is JVQKLPNSZXBOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3/c1-10(2)19-5-4-12(9-19)8-18-15-7-13(16)14(17)6-11(15)3/h6-7,10,12,18H,4-5,8-9,17H2,1-3H3.
What are the key properties of 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine?
2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine has a molecular weight of 281.83 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 115554823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).