3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine

C13H19BrN2O2 — CID 114381986

IUPAC3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine
SMILESCCC(Cc1ccc(Br)cc1[N+](=O)[O-])C(C)NC
InChIInChI=1S/C13H19BrN2O2/c1-4-10(9(2)15-3)7-11-5-6-12(14)8-13(11)16(17)18/h5-6,8-10,15H,4,7H2,1-3H3
InChIKeyHOFDVRQZXKDALR-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.53
Rot. Bonds6

About 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine

3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine (PubChem CID 114381986) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine
PubChem CID114381986
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine
SMILESCCC(Cc1ccc(Br)cc1[N+](=O)[O-])C(C)NC
InChIInChI=1S/C13H19BrN2O2/c1-4-10(9(2)15-3)7-11-5-6-12(14)8-13(11)16(17)18/h5-6,8-10,15H,4,7H2,1-3H3
InChIKeyHOFDVRQZXKDALR-UHFFFAOYSA-N
XLogP3.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.53
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-fluoro-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 54897368
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 165442756
4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
CID 114382423
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
CID 114381554
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine (CID 114381986) is 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine is CCC(Cc1ccc(Br)cc1[N+](=O)[O-])C(C)NC.
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine?
The InChIKey is HOFDVRQZXKDALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-4-10(9(2)15-3)7-11-5-6-12(14)8-13(11)16(17)18/h5-6,8-10,15H,4,7H2,1-3H3.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine?
3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine has a molecular weight of 315.21 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine is sourced from PubChem (CID 114381986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).