1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol

C13H18Cl2N2O4 — CID 115476077

IUPAC1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H18Cl2N2O4/c1-13(2,3)16-6-9(18)7-21-12-10(14)4-8(17(19)20)5-11(12)15/h4-5,9,16,18H,6-7H2,1-3H3
InChIKeyRZQNPTTXQROPDC-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.03
Rot. Bonds6

About 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol

1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol (PubChem CID 115476077) has the molecular formula C13H18Cl2N2O4 and a molecular weight of 337.20 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
PubChem CID115476077
Molecular FormulaC13H18Cl2N2O4
Molecular Weight337.20 g/mol
Exact Mass336.06
IUPAC Name1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H18Cl2N2O4/c1-13(2,3)16-6-9(18)7-21-12-10(14)4-8(17(19)20)5-11(12)15/h4-5,9,16,18H,6-7H2,1-3H3
InChIKeyRZQNPTTXQROPDC-UHFFFAOYSA-N
XLogP3.03
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.03
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-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 62100169
1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
CID 115475970
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
1-(tert-butylamino)-3-(3-chloro-4-fluorophenoxy)propan-2-ol
CID 115476132
1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
CID 115476032
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol (CID 115476077) is 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol is CC(C)(C)NCC(O)COc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol?
The InChIKey is RZQNPTTXQROPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O4/c1-13(2,3)16-6-9(18)7-21-12-10(14)4-8(17(19)20)5-11(12)15/h4-5,9,16,18H,6-7H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol?
1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol has a molecular weight of 337.20 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 115476077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).