N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine

C14H18Br2N2O3 — CID 103067153

IUPACN-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H18Br2N2O3/c1-9(7-17-14(2,3)4)8-21-13-11(15)5-10(18(19)20)6-12(13)16/h5-6,17H,1,7-8H2,2-4H3
InChIKeyVZZLASJIFHKDCA-UHFFFAOYSA-N
MW422.12 g/mol
LogP4.44
Rot. Bonds6

About N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine

N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine (PubChem CID 103067153) has the molecular formula C14H18Br2N2O3 and a molecular weight of 422.12 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine
PubChem CID103067153
Molecular FormulaC14H18Br2N2O3
Molecular Weight422.12 g/mol
Exact Mass419.97
IUPAC NameN-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H18Br2N2O3/c1-9(7-17-14(2,3)4)8-21-13-11(15)5-10(18(19)20)6-12(13)16/h5-6,17H,1,7-8H2,2-4H3
InChIKeyVZZLASJIFHKDCA-UHFFFAOYSA-N
XLogP4.44
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067268
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine
CID 107659689
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743766
methyl 2-(2-bromo-6-chloro-4-nitrophenoxy)acetate
CID 91674415
3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197
2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
CID 62099516
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
1-cyclopropyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 63906260
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 62099858
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
3-fluoro-2-(2-methylidenebutoxy)-5-nitrobenzenesulfonamide
CID 82915285

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine (CID 103067153) is N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine is C=C(CNC(C)(C)C)COc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine?
The InChIKey is VZZLASJIFHKDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O3/c1-9(7-17-14(2,3)4)8-21-13-11(15)5-10(18(19)20)6-12(13)16/h5-6,17H,1,7-8H2,2-4H3.
What are the key properties of N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine?
N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine has a molecular weight of 422.12 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103067153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).