4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine

C17H29N3 — CID 112720401

IUPAC4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCC2CCCN2C)c(C)c1
InChIInChI=1S/C17H29N3/c1-5-20(6-2)15-9-10-17(14(3)12-15)18-13-16-8-7-11-19(16)4/h9-10,12,16,18H,5-8,11,13H2,1-4H3
InChIKeyJNUJARRHNYXDJZ-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.35
Rot. Bonds6

About 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine

4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine (PubChem CID 112720401) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
PubChem CID112720401
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCC2CCCN2C)c(C)c1
InChIInChI=1S/C17H29N3/c1-5-20(6-2)15-9-10-17(14(3)12-15)18-13-16-8-7-11-19(16)4/h9-10,12,16,18H,5-8,11,13H2,1-4H3
InChIKeyJNUJARRHNYXDJZ-UHFFFAOYSA-N
XLogP3.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 55099801
2,5-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83962534
3-methyl-4-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62656714
3-[4-(diethylamino)-2-methylanilino]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 109032703
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
4-chloro-2-fluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62658635
4-N,4-N-diethyl-1-N-[4-(2-ethylpiperidin-1-yl)pyrimidin-2-yl]-2-methylbenzene-1,4-diamine
CID 112900923
2-methoxy-4-methyl-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62659446
N,N,4-trimethyl-3-[(1-methylpiperidin-2-yl)methylamino]benzamide
CID 62656532
2-[4-(diethylamino)-2-methylanilino]ethanol
CID 67897103
2,5-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62654307
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine (CID 112720401) is 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine is CCN(CC)c1ccc(NCC2CCCN2C)c(C)c1.
What is the InChIKey of 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is JNUJARRHNYXDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-5-20(6-2)15-9-10-17(14(3)12-15)18-13-16-8-7-11-19(16)4/h9-10,12,16,18H,5-8,11,13H2,1-4H3.
What are the key properties of 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine?
4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 275.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 112720401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).