(2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol

C15H21N3O2 — CID 59827321

IUPAC(2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol
SMILES[C-]#[N+]c1cccc(OC[C@@H](O)CNC2CCNCC2)c1
InChIInChI=1S/C15H21N3O2/c1-16-13-3-2-4-15(9-13)20-11-14(19)10-18-12-5-7-17-8-6-12/h2-4,9,12,14,17-19H,5-8,10-11H2/t14-/m0/s1
InChIKeyDBLWZVGPKNUTRO-AWEZNQCLSA-N
MW275.35 g/mol
LogP1.32
Rot. Bonds6

About (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol

(2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol (PubChem CID 59827321) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol
PubChem CID59827321
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol
SMILES[C-]#[N+]c1cccc(OC[C@@H](O)CNC2CCNCC2)c1
InChIInChI=1S/C15H21N3O2/c1-16-13-3-2-4-15(9-13)20-11-14(19)10-18-12-5-7-17-8-6-12/h2-4,9,12,14,17-19H,5-8,10-11H2/t14-/m0/s1
InChIKeyDBLWZVGPKNUTRO-AWEZNQCLSA-N
XLogP1.32
TPSA57.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-amino-3-(3-isocyanophenoxy)propan-2-ol
CID 59827328
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
1-[(4-ethylcyclohexyl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 60970383
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
1-(3-chlorophenoxy)-3-(oxan-4-ylamino)propan-2-ol
CID 54937624
N-[2-hydroxy-3-(3-methylphenoxy)propyl]piperidine-4-carboxamide
CID 119304938
1-(3-chlorophenoxy)-3-[(4-ethylcyclohexyl)amino]propan-2-ol
CID 60970986
1-(cyclopentylamino)-3-(3,4-dimethylphenoxy)propan-2-ol
CID 2967956
1-(cyclopentylamino)-3-(3,4-difluorophenoxy)propan-2-ol
CID 111104815
1-naphthalen-1-yloxy-3-[[(3R)-pyrrolidin-3-yl]amino]propan-2-ol
CID 71182163
1-[(3,4-dimethylcyclohexyl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 64741127
4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 93381192

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol (CID 59827321) is (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol is [C-]#[N+]c1cccc(OC[C@@H](O)CNC2CCNCC2)c1.
What is the InChIKey of (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol?
The InChIKey is DBLWZVGPKNUTRO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-16-13-3-2-4-15(9-13)20-11-14(19)10-18-12-5-7-17-8-6-12/h2-4,9,12,14,17-19H,5-8,10-11H2/t14-/m0/s1.
What are the key properties of (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol?
(2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol has a molecular weight of 275.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-isocyanophenoxy)-3-(piperidin-4-ylamino)propan-2-ol is sourced from PubChem (CID 59827321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).