(2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol

C16H25N3O3 — CID 58833597

IUPAC(2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILES[C-]#[N+]c1cc(OC[C@@H](O)CNC(C)C)ccc1OCCCN
InChIInChI=1S/C16H25N3O3/c1-12(2)19-10-13(20)11-22-14-5-6-16(15(9-14)18-3)21-8-4-7-17/h5-6,9,12-13,19-20H,4,7-8,10-11,17H2,1-2H3/t13-/m0/s1
InChIKeyPDUWJBWPTZHNCV-ZDUSSCGKSA-N
MW307.39 g/mol
LogP1.70
Rot. Bonds10

About (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol

(2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 58833597) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID58833597
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILES[C-]#[N+]c1cc(OC[C@@H](O)CNC(C)C)ccc1OCCCN
InChIInChI=1S/C16H25N3O3/c1-12(2)19-10-13(20)11-22-14-5-6-16(15(9-14)18-3)21-8-4-7-17/h5-6,9,12-13,19-20H,4,7-8,10-11,17H2,1-2H3/t13-/m0/s1
InChIKeyPDUWJBWPTZHNCV-ZDUSSCGKSA-N
XLogP1.70
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
2-[2-chloro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]-N-[3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]-3-isocyanophenoxy]propyl]acetamide
CID 58833590
1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 83231577
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
CID 177126524
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol;ethanol
CID 70528605
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(4-chloro-3-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 43247705

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 58833597) is (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol is [C-]#[N+]c1cc(OC[C@@H](O)CNC(C)C)ccc1OCCCN.
What is the InChIKey of (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is PDUWJBWPTZHNCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12(2)19-10-13(20)11-22-14-5-6-16(15(9-14)18-3)21-8-4-7-17/h5-6,9,12-13,19-20H,4,7-8,10-11,17H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol?
(2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 307.39 g/mol, XLogP of 1.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-aminopropoxy)-3-isocyanophenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 58833597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).