4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine

C18H27N5 — CID 69450838

IUPAC4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
SMILESCc1cc(NCCNCCNc2ccc(N)c(C)c2)ccc1N
InChIInChI=1S/C18H27N5/c1-13-11-15(3-5-17(13)19)22-9-7-21-8-10-23-16-4-6-18(20)14(2)12-16/h3-6,11-12,21-23H,7-10,19-20H2,1-2H3
InChIKeyPLNYZXLFLSYCSK-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.58
Rot. Bonds8

About 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine

4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine (PubChem CID 69450838) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
PubChem CID69450838
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
SMILESCc1cc(NCCNCCNc2ccc(N)c(C)c2)ccc1N
InChIInChI=1S/C18H27N5/c1-13-11-15(3-5-17(13)19)22-9-7-21-8-10-23-16-4-6-18(20)14(2)12-16/h3-6,11-12,21-23H,7-10,19-20H2,1-2H3
InChIKeyPLNYZXLFLSYCSK-UHFFFAOYSA-N
XLogP2.58
TPSA88.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-amino-3-methylanilino)ethylamino]ethanol
CID 23104585
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
2-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 163790181
2-methyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-diamine
CID 23104838
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine
CID 57089963
4-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,4-diamine
CID 61380702
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
2-(4-amino-3-methylanilino)ethyl carbamate
CID 83201975
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120
4-N-(2-cyclopentyloxyethyl)-2-methylbenzene-1,4-diamine
CID 63826013
4-N-ethyl-2-methylbenzene-1,4-diamine;oxirane
CID 88803762

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine (CID 69450838) is 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine is Cc1cc(NCCNCCNc2ccc(N)c(C)c2)ccc1N.
What is the InChIKey of 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine?
The InChIKey is PLNYZXLFLSYCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-13-11-15(3-5-17(13)19)22-9-7-21-8-10-23-16-4-6-18(20)14(2)12-16/h3-6,11-12,21-23H,7-10,19-20H2,1-2H3.
What are the key properties of 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine?
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine has a molecular weight of 313.45 g/mol, XLogP of 2.58, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 69450838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).