1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine

C14H21ClN2O2 — CID 115472054

IUPAC1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCNC(Cc1cc(Cl)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H21ClN2O2/c1-5-16-13(14(2,3)4)9-10-8-11(15)6-7-12(10)17(18)19/h6-8,13,16H,5,9H2,1-4H3
InChIKeyRFWRXJZDSSVSJJ-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.81
Rot. Bonds5

About 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine

1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine (PubChem CID 115472054) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
PubChem CID115472054
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCNC(Cc1cc(Cl)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H21ClN2O2/c1-5-16-13(14(2,3)4)9-10-8-11(15)6-7-12(10)17(18)19/h6-8,13,16H,5,9H2,1-4H3
InChIKeyRFWRXJZDSSVSJJ-UHFFFAOYSA-N
XLogP3.81
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 79580574
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 63198002
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 62601354
N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
CID 63677111
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 79580923
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine (CID 115472054) is 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine is CCNC(Cc1cc(Cl)ccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine?
The InChIKey is RFWRXJZDSSVSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-5-16-13(14(2,3)4)9-10-8-11(15)6-7-12(10)17(18)19/h6-8,13,16H,5,9H2,1-4H3.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine?
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine has a molecular weight of 284.79 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 115472054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).