(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol

C19H28N2O2 — CID 57115842

IUPAC(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)CONC1=CCCC1=Cc1ccccc1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)20-13-17(22)14-23-21-18-11-7-10-16(18)12-15-8-5-4-6-9-15/h4-6,8-9,11-12,17,20-22H,7,10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyNEAFUBGEMYYYAY-KRWDZBQOSA-N
MW316.44 g/mol
LogP3.02
Rot. Bonds7

About (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol

(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol (PubChem CID 57115842) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
PubChem CID57115842
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)CONC1=CCCC1=Cc1ccccc1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)20-13-17(22)14-23-21-18-11-7-10-16(18)12-15-8-5-4-6-9-15/h4-6,8-9,11-12,17,20-22H,7,10,13-14H2,1-3H3/t17-/m0/s1
InChIKeyNEAFUBGEMYYYAY-KRWDZBQOSA-N
XLogP3.02
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxy-3-(propan-2-ylamino)propan-2-ol
CID 12606703
1-(tert-butylamino)-3-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]oxypropan-2-ol
CID 12606704
1-(tert-butylamino)-3-[(Z)-4-phenylbutan-2-ylideneamino]oxypropan-2-ol
CID 44371512
3-(1-Phenyl-3-butyl)amino-1,2-propanediol
CID 5195560
3-(1,1-Dimethyl-3-phenylpropylamino)-1,2-dihydroxypropane
CID 12855751
1-[(E)-[(2Z)-2-benzylidenecyclohexylidene]amino]oxy-3-(hexylamino)propan-2-ol
CID 23353179
1-[(2-Benzylidenecyclohexylidene)amino]oxy-3-(hexylamino)propan-2-ol
CID 53784330
6-benzylidene-N-[2-(propan-2-ylamino)ethoxy]cyclohexen-1-amine
CID 56635333
1-[(6-Benzylidenecyclohexen-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57008120
(2R)-1-(butylamino)-3-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxypropan-2-ol
CID 57023903
(2S)-1-[[6-[(4-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57028505
(2S)-1-[[6-[(3-chlorophenyl)methylidene]cyclohexen-1-yl]amino]oxy-3-(2-methylpropylamino)propan-2-ol
CID 57044586

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol?
The IUPAC name of (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol (CID 57115842) is (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol is CC(C)(C)NC[C@H](O)CONC1=CCCC1=Cc1ccccc1.
What is the InChIKey of (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol?
The InChIKey is NEAFUBGEMYYYAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,3)20-13-17(22)14-23-21-18-11-7-10-16(18)12-15-8-5-4-6-9-15/h4-6,8-9,11-12,17,20-22H,7,10,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol?
(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol has a molecular weight of 316.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 57115842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).