N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine

C14H19ClN2O3 — CID 103067268

IUPACN-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-10(8-16-14(2,3)4)9-20-13-7-11(17(18)19)5-6-12(13)15/h5-7,16H,1,8-9H2,2-4H3
InChIKeyOZOZQZJBPCJGCT-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.57
Rot. Bonds6

About N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine

N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine (PubChem CID 103067268) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine
PubChem CID103067268
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)COc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-10(8-16-14(2,3)4)9-20-13-7-11(17(18)19)5-6-12(13)15/h5-7,16H,1,8-9H2,2-4H3
InChIKeyOZOZQZJBPCJGCT-UHFFFAOYSA-N
XLogP3.57
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.57
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

2-[(2-chloro-5-nitrophenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103067273
N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067153
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-tert-butylprop-2-en-1-amine
CID 107659689
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
methyl 2-amino-4-(2-chloro-5-nitrophenoxy)-2-methylbutanoate
CID 63992972
1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene
CID 57060162
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
methyl 4-(2-chloro-5-nitrophenoxy)-2-methylbut-2-enoate
CID 77075005

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine (CID 103067268) is N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine is C=C(CNC(C)(C)C)COc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine?
The InChIKey is OZOZQZJBPCJGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10(8-16-14(2,3)4)9-20-13-7-11(17(18)19)5-6-12(13)15/h5-7,16H,1,8-9H2,2-4H3.
What are the key properties of N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine?
N-tert-butyl-2-[(2-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine has a molecular weight of 298.77 g/mol, XLogP of 3.57, 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-chloro-5-nitrophenoxy)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103067268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).