1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol

C18H29NO4 — CID 67900833

IUPAC1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC(Oc1ccc(OCCOCC2CC2)cc1)C(C)O
InChIInChI=1S/C18H29NO4/c1-13(2)19-18(14(3)20)23-17-8-6-16(7-9-17)22-11-10-21-12-15-4-5-15/h6-9,13-15,18-20H,4-5,10-12H2,1-3H3
InChIKeyMVQYMDHRZYQNFQ-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.58
Rot. Bonds11

About 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol

1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol (PubChem CID 67900833) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol
PubChem CID67900833
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NC(Oc1ccc(OCCOCC2CC2)cc1)C(C)O
InChIInChI=1S/C18H29NO4/c1-13(2)19-18(14(3)20)23-17-8-6-16(7-9-17)22-11-10-21-12-15-4-5-15/h6-9,13-15,18-20H,4-5,10-12H2,1-3H3
InChIKeyMVQYMDHRZYQNFQ-UHFFFAOYSA-N
XLogP2.58
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14550295
[(2S)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-2-hydroxypropyl]-propan-2-ylazanium
CID 86308160
1-[4-[2-(cyclopentylmethoxy)ethoxy]phenyl]-N-methylmethanamine
CID 66324411
(3S)-4-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-3-hydroxybutane-1-sulfonic acid
CID 88683858
4-[2-(cyclohexylmethoxy)ethoxy]benzohydrazide
CID 63570015
(E)-but-2-enedioic acid;bis(1-(tert-butylamino)-3-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]propan-2-ol)
CID 6446626
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-1-ol;hydrochloride
CID 18782098
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-2-[(propan-2-ylamino)methyl]pentane-2,3-diol
CID 90765056
acetic acid;1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 170341079
1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
3-[4-[2-(cyclopentylmethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66322876
1-[4-[2-(cyclopropylmethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol;propanoic acid
CID 170341089

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol (CID 67900833) is 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol is CC(C)NC(Oc1ccc(OCCOCC2CC2)cc1)C(C)O.
What is the InChIKey of 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol?
The InChIKey is MVQYMDHRZYQNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-13(2)19-18(14(3)20)23-17-8-6-16(7-9-17)22-11-10-21-12-15-4-5-15/h6-9,13-15,18-20H,4-5,10-12H2,1-3H3.
What are the key properties of 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol?
1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol has a molecular weight of 323.43 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-1-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 67900833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).