2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol

C18H25N3O3 — CID 170894838

IUPAC2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol
SMILESCOc1cc(C(N)CN)ccc1OCC(O)Nc1ccc(C)cc1
InChIInChI=1S/C18H25N3O3/c1-12-3-6-14(7-4-12)21-18(22)11-24-16-8-5-13(15(20)10-19)9-17(16)23-2/h3-9,15,18,21-22H,10-11,19-20H2,1-2H3
InChIKeyULZVEGFUNHIBDH-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.77
Rot. Bonds8

About 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol

2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol (PubChem CID 170894838) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol.

Molecular Properties

Compound Name2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol
PubChem CID170894838
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol
SMILESCOc1cc(C(N)CN)ccc1OCC(O)Nc1ccc(C)cc1
InChIInChI=1S/C18H25N3O3/c1-12-3-6-14(7-4-12)21-18(22)11-24-16-8-5-13(15(20)10-19)9-17(16)23-2/h3-9,15,18,21-22H,10-11,19-20H2,1-2H3
InChIKeyULZVEGFUNHIBDH-UHFFFAOYSA-N
XLogP1.77
TPSA102.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 65378384
(1S)-1-(4-methoxy-3-methylphenyl)ethane-1,2-diamine
CID 55278362
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171210799
4-[(1R)-1,2-diaminoethyl]-2-methoxyphenol;hydrochloride
CID 171222633
1-(4-aminophenyl)-2-(2-methoxy-4-methylphenoxy)ethanol
CID 62265588
2-(2-methoxyphenoxy)-1-(4-methylphenyl)ethanamine
CID 16783711
(1S)-1-(4-iodo-3-methoxyphenyl)ethane-1,2-diamine
CID 130741212
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 25219626
1-(3,4-dimethoxyphenyl)-2-[4-methyl-2-(trifluoromethoxy)phenoxy]ethanol
CID 123389695

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol?
The IUPAC name of 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol (CID 170894838) is 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol.
What is the SMILES notation for 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol?
The canonical SMILES for 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol is COc1cc(C(N)CN)ccc1OCC(O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol?
The InChIKey is ULZVEGFUNHIBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-3-6-14(7-4-12)21-18(22)11-24-16-8-5-13(15(20)10-19)9-17(16)23-2/h3-9,15,18,21-22H,10-11,19-20H2,1-2H3.
What are the key properties of 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol?
2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol has a molecular weight of 331.42 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-diaminoethyl)-2-methoxyphenoxy]-1-(4-methylanilino)ethanol is sourced from PubChem (CID 170894838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).