1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol

C21H35NO4 — CID 90765056

IUPAC1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol
SMILESCCC(O)C(O)(CNC(C)C)COc1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C21H35NO4/c1-4-20(23)21(24,14-22-16(2)3)15-26-19-9-7-17(8-10-19)11-12-25-13-18-5-6-18/h7-10,16,18,20,22-24H,4-6,11-15H2,1-3H3
InChIKeyLEUSVULJMMAFJV-UHFFFAOYSA-N
MW365.51 g/mol
LogP2.53
Rot. Bonds13

About 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol

1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol (PubChem CID 90765056) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol.

Molecular Properties

Compound Name1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol
PubChem CID90765056
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol
SMILESCCC(O)C(O)(CNC(C)C)COc1ccc(CCOCC2CC2)cc1
InChIInChI=1S/C21H35NO4/c1-4-20(23)21(24,14-22-16(2)3)15-26-19-9-7-17(8-10-19)11-12-25-13-18-5-6-18/h7-10,16,18,20,22-24H,4-6,11-15H2,1-3H3
InChIKeyLEUSVULJMMAFJV-UHFFFAOYSA-N
XLogP2.53
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089
acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride
CID 18782098
1-[2-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 70046725
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 24849134
[(2R)-3-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 36688098
(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;bis(1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol);hydrochloride
CID 67451404
4-[2-(cyclopropylmethoxy)ethyl]benzoic acid
CID 67025841
1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol
CID 67900833
1-[2-(cyclopropylmethoxy)ethyl]-4-phenylmethoxybenzene
CID 11514697
1-O-[1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-yl] 4-O-(2,4,4-trimethylpentan-2-yl) (Z)-but-2-enedioate
CID 155158975

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol?
The IUPAC name of 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol (CID 90765056) is 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol.
What is the SMILES notation for 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol?
The canonical SMILES for 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol is CCC(O)C(O)(CNC(C)C)COc1ccc(CCOCC2CC2)cc1.
What is the InChIKey of 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol?
The InChIKey is LEUSVULJMMAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-4-20(23)21(24,14-22-16(2)3)15-26-19-9-7-17(8-10-19)11-12-25-13-18-5-6-18/h7-10,16,18,20,22-24H,4-6,11-15H2,1-3H3.
What are the key properties of 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol?
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol has a molecular weight of 365.51 g/mol, XLogP of 2.53, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol is sourced from PubChem (CID 90765056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).