(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol

C19H30N2O4 — CID 40531790

IUPAC(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ccc(C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H30N2O4/c1-19(2,3)20-12-16(22)13-25-18-10-9-15(11-17(18)21(23)24)14-7-5-4-6-8-14/h9-11,14,16,20,22H,4-8,12-13H2,1-3H3/t16-/m0/s1
InChIKeyQNXYMNIWMAGFBL-INIZCTEOSA-N
MW350.46 g/mol
LogP3.77
Rot. Bonds7

About (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol

(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol (PubChem CID 40531790) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol
PubChem CID40531790
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol
SMILESCC(C)(C)NC[C@H](O)COc1ccc(C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H30N2O4/c1-19(2,3)20-12-16(22)13-25-18-10-9-15(11-17(18)21(23)24)14-7-5-4-6-8-14/h9-11,14,16,20,22H,4-8,12-13H2,1-3H3/t16-/m0/s1
InChIKeyQNXYMNIWMAGFBL-INIZCTEOSA-N
XLogP3.77
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
1-[4-(2-cyclohexyl-2-hydroxyethoxy)-3-nitrophenyl]ethanone
CID 119045929
[(2S)-3-(2-acetyl-4-cyclohexylphenoxy)-2-hydroxypropyl]-tert-butylazanium
CID 6931305
1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 115476077
1-(cyclopropylamino)-3-(4-methoxy-3-nitrophenoxy)propan-2-ol
CID 103201565
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 90672691
1-methoxy-3-[2-nitro-4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 63930219

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol (CID 40531790) is (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol is CC(C)(C)NC[C@H](O)COc1ccc(C2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol?
The InChIKey is QNXYMNIWMAGFBL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)20-12-16(22)13-25-18-10-9-15(11-17(18)21(23)24)14-7-5-4-6-8-14/h9-11,14,16,20,22H,4-8,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol?
(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol has a molecular weight of 350.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 40531790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).