2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine

C22H37N5O4 — CID 171502663

IUPAC2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESC=C(C)N.Cc1cc(N(C)C)ccc1N.Nc1cc(OCCO)c(N)cc1OCCO
InChIInChI=1S/C10H16N2O4.C9H14N2.C3H7N/c11-7-6-10(16-4-2-14)8(12)5-9(7)15-3-1-13;1-7-6-8(11(2)3)4-5-9(7)10;1-3(2)4/h5-6,13-14H,1-4,11-12H2;4-6H,10H2,1-3H3;1,4H2,2H3
InChIKeyMVDYYXHGFRZTCB-UHFFFAOYSA-N
MW435.57 g/mol
LogP1.72
Rot. Bonds7

About 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine

2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine (PubChem CID 171502663) has the molecular formula C22H37N5O4 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine
PubChem CID171502663
Molecular FormulaC22H37N5O4
Molecular Weight435.57 g/mol
Exact Mass435.28
IUPAC Name2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESC=C(C)N.Cc1cc(N(C)C)ccc1N.Nc1cc(OCCO)c(N)cc1OCCO
InChIInChI=1S/C10H16N2O4.C9H14N2.C3H7N/c11-7-6-10(16-4-2-14)8(12)5-9(7)15-3-1-13;1-7-6-8(11(2)3)4-5-9(7)10;1-3(2)4/h5-6,13-14H,1-4,11-12H2;4-6H,10H2,1-3H3;1,4H2,2H3
InChIKeyMVDYYXHGFRZTCB-UHFFFAOYSA-N
XLogP1.72
TPSA166.24 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 51.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(dimethylamino)phenoxy]ethanol
CID 79589167
3-[2-amino-5-(dimethylamino)phenoxy]propan-1-ol
CID 79588900
4-[2-amino-5-(dimethylamino)phenoxy]-2-methylbutan-2-ol
CID 79588662
3-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]propan-1-ol
CID 143578451
4-N,4-N-dimethyl-2-(3-methylbutoxy)benzene-1,4-diamine
CID 79588986
2-[2-(4-amino-3-methylphenoxy)ethoxy]ethanol
CID 61069192
2-[2,4-diamino-5-(2-hydroxyethoxy)phenoxy]ethanol;2-methylbenzene-1,3-diol
CID 157050422
3-[2-amino-5-(dimethylamino)phenoxy]-N-cyclopropylpropanamide
CID 79589419
4-N,4-N-dimethyl-2-(3-phenylpropoxy)benzene-1,4-diamine
CID 79588899
4-N,4-N-dimethyl-2-[2-(trifluoromethylsulfanyl)ethoxy]benzene-1,4-diamine
CID 116614847
4-N,4-N-dimethyl-2-(2-propylsulfonylethoxy)benzene-1,4-diamine
CID 106721717
2-[4-amino-2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 146405993

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine?
The IUPAC name of 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine (CID 171502663) is 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine.
What is the SMILES notation for 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine?
The canonical SMILES for 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine is C=C(C)N.Cc1cc(N(C)C)ccc1N.Nc1cc(OCCO)c(N)cc1OCCO.
What is the InChIKey of 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine?
The InChIKey is MVDYYXHGFRZTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4.C9H14N2.C3H7N/c11-7-6-10(16-4-2-14)8(12)5-9(7)15-3-1-13;1-7-6-8(11(2)3)4-5-9(7)10;1-3(2)4/h5-6,13-14H,1-4,11-12H2;4-6H,10H2,1-3H3;1,4H2,2H3.
What are the key properties of 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine?
2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine has a molecular weight of 435.57 g/mol, XLogP of 1.72, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]ethanol;prop-1-en-2-amine;4-N,4-N,2-trimethylbenzene-1,4-diamine is sourced from PubChem (CID 171502663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).