(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride

C11H14Cl2N2O2 — CID 171225933

IUPAC(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13ClN2O2.ClH/c1-7(2)5-10(13)8-3-4-9(12)11(6-8)14(15)16;/h3-4,6,10H,1,5,13H2,2H3;1H/t10-;/m0./s1
InChIKeyPCCAHEJIURUGLD-PPHPATTJSA-N
MW277.15 g/mol
LogP3.64
Rot. Bonds4

About (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride

(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171225933) has the molecular formula C11H14Cl2N2O2 and a molecular weight of 277.15 g/mol. Its IUPAC name is (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171225933
Molecular FormulaC11H14Cl2N2O2
Molecular Weight277.15 g/mol
Exact Mass276.04
IUPAC Name(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H13ClN2O2.ClH/c1-7(2)5-10(13)8-3-4-9(12)11(6-8)14(15)16;/h3-4,6,10H,1,5,13H2,2H3;1H/t10-;/m0./s1
InChIKeyPCCAHEJIURUGLD-PPHPATTJSA-N
XLogP3.64
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171199963
4-[(1S)-1-amino-3-methylbut-3-enyl]-2-nitrophenol;hydrochloride
CID 171219491
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
(1R)-1-(4-chloro-3-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 171225892
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308
(1R)-1-(4-chloro-3-nitrophenyl)-3,3-difluoropropan-1-amine
CID 171313698
(1R)-1-(4-chloro-3-nitrophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171206339
(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
CID 171206413
1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171278382
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride (CID 171225933) is (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is PCCAHEJIURUGLD-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13ClN2O2.ClH/c1-7(2)5-10(13)8-3-4-9(12)11(6-8)14(15)16;/h3-4,6,10H,1,5,13H2,2H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 277.15 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171225933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).